ID: ALA572964

Max Phase: Unknown

Molecular Formula: H2O4S

Molecular Weight: 98.08

Molecule Type: Small molecule

Representations

Synonyms (10): Anhydrous sulfuric acid | Brimstone acid | Sulfuric acid | Sulphuricum acidum | Tetraoxosulfuric acid | E-513 | INS NO.513 | INS-513 | NSC-248648 | NSC-38965
Synonyms from Alternative Forms(10):

Canonical SMILES:  O=S(=O)(O)O

Standard InChI:  InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)

Standard InChI Key:  QAOWNCQODCNURD-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: Yes

Availability: No

Prodrug: No

Properties

Molecular Weight: 98.08

Molecular Weight (Monoisotopic): 97.9674

AlogP: -0.65

#Rotatable Bonds: 0

Polar Surface Area: 74.60

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: -3.03

CX Basic pKa:

CX LogP: -0.84

CX LogD: -5.59

Aromatic Rings: 0

Heavy Atoms: 5

QED Weighted: 0.39

Np Likeness Score: 0.00

References

1. Innocenti A, Vullo D, Scozzafava A, Supuran CT..  (2005)  Carbonic anhydrase inhibitors. Inhibition of isozymes I, II, IV, V, and IX with anions isosteric and isoelectronic with sulfate, nitrate, and carbonate.,  15  (3): [PMID:15664814] [10.1016/j.bmcl.2004.11.056]

2. Innocenti A, Zimmerman S, Ferry JG, Scozzafava A, Supuran CT..  (2004)  Carbonic anhydrase inhibitors. Inhibition of the beta-class enzyme from the methanoarchaeon Methanobacterium thermoautotrophicum (Cab) with anions.,  14  (17): [PMID:15357993] [10.1016/j.bmcl.2004.06.073]

3. Innocenti A, Zimmerman S, Ferry JG, Scozzafava A, Supuran CT..  (2004)  Carbonic anhydrase inhibitors. Inhibition of the beta-class enzyme from the methanoarchaeon Methanobacterium thermoautotrophicum (Cab) with anions.,  14  (17): [PMID:15357993] [10.1016/j.bmcl.2004.06.073]

4. Innocenti A, Lehtonen JM, Parkkila S, Scozzafava A, Supuran CT..  (2004)  Carbonic anhydrase inhibitors. Inhibition of the newly isolated murine isozyme XIII with anions.,  14  (21): [PMID:15454240] [10.1016/j.bmcl.2004.07.086]

5. Innocenti A, Firnges MA, Antel J, Wurl M, Scozzafava A, Supuran CT..  (2004)  Carbonic anhydrase inhibitors: inhibition of the membrane-bound human isozyme IV with anions.,  14  (23): [PMID:15501038] [10.1016/j.bmcl.2004.09.063]

6. Vullo D, Ruusuvuori E, Kaila K, Scozzafava A, Supuran CT..  (2006)  Carbonic anhydrase inhibitors: inhibition of the cytosolic human isozyme VII with anions.,  16  (12): [PMID:16621537] [10.1016/j.bmcl.2006.03.078]

7. Hong JA, Bhave DP, Carroll KS..  (2009)  Identification of critical ligand binding determinants in Mycobacterium tuberculosis adenosine-5'-phosphosulfate reductase.,  52  (17): [PMID:19678707] [10.1021/jm900728u]

8. Bertucci A, Innocenti A, Scozzafava A, Tambutté S, Zoccola D, Supuran CT..  (2011)  Carbonic anhydrase inhibitors. Inhibition studies with anions and sulfonamides of a new cytosolic enzyme from the scleractinian coral Stylophora pistillata.,  21  (2): [PMID:21208801] [10.1016/j.bmcl.2010.11.124]

9. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, 

10. Luca VD, Vullo D, Scozzafava A, Carginale V, Rossi M, Supuran CT, Capasso C..  (2013)  An α-carbonic anhydrase from the thermophilic bacterium Sulphurihydrogenibium azorense is the fastest enzyme known for the CO2 hydration reaction.,  21  (6): [PMID:23078755] [10.1016/j.bmc.2012.09.047]

11. PubChem BioAssay data set, 

12. Cincinelli A, Martellini T, Vullo D, Supuran CT..  (2015)  Anion and sulfonamide inhibition studies of an α-carbonic anhydrase from the Antarctic hemoglobinless fish Chionodraco hamatus.,  25  (23): [PMID:26525863] [10.1016/j.bmcl.2015.10.074]

13. Li G, Zhao Y, Li P, Zhang F, Qu P, Li B, Gao Q, Wang S.  (2015)  Antibacterial activities of polythionates enhanced by carbonates,  6  (9): [10.1039/C5MD00275C]

14. Vullo D, Del Prete S, De Luca V, Carginale V, Ferraroni M, Dedeoglu N, Osman SM, AlOthman Z, Capasso C, Supuran CT..  (2016)  Anion inhibition studies of the β-carbonic anhydrase from the pathogenic bacterium Vibrio cholerae.,  26  (5): [PMID:26853167] [10.1016/j.bmcl.2016.01.072]

15. Del Prete S, Vullo D, De Luca V, Carginale V, di Fonzo P, Osman SM, AlOthman Z, Supuran CT, Capasso C..  (2016)  Anion inhibition profiles of α-, β- and γ-carbonic anhydrases from the pathogenic bacterium Vibrio cholerae.,  24  (16): [PMID:27283786] [10.1016/j.bmc.2016.05.029]

Source

Source(3):

• Scientific Literature
• PubChem BioAssays
• USP Dictionary of USAN and International Drug Names