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SID7976956
ID: ALA1327918
PubChem CID: 747890
Max Phase: Preclinical
Molecular Formula: C10H10Cl2O4S
Molecular Weight: 297.16
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers
Canonical SMILES: COC(=O)CCS(=O)(=O)c1cc(Cl)ccc1Cl
Standard InChI: InChI=1S/C10H10Cl2O4S/c1-16-10(13)4-5-17(14,15)9-6-7(11)2-3-8(9)12/h2-3,6H,4-5H2,1H3
Standard InChI Key: NEWACUIUHRTCOS-UHFFFAOYSA-N
Molfile:
RDKit 2D
17 17 0 0 0 0 0 0 0 0999 V2000
1.4550 -1.7717 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.4029 -0.1217 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.4550 -0.1217 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.8675 -0.8362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0425 0.5928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3128 -0.1217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5984 1.1158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7405 -0.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7405 -1.3592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0260 -0.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1694 0.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6885 -0.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0260 -1.7717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6885 -1.3592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8839 -0.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5984 0.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0273 0.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0
2 12 1 0
3 4 2 0
3 5 2 0
3 8 1 0
3 11 1 0
6 16 1 0
6 17 1 0
7 16 2 0
8 9 1 0
8 10 2 0
9 13 2 0
10 12 1 0
11 15 1 0
12 14 2 0
13 14 1 0
15 16 1 0
M END
Associated Targets(Human)
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: No | Availability: No | Prodrug: No |
Calculated Properties
Molecular Weight: 297.16 | Molecular Weight (Monoisotopic): 295.9677 | AlogP: 2.33 | #Rotatable Bonds: 4 |
Polar Surface Area: 60.44 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 13.51 | CX Basic pKa: ┄ | CX LogP: 2.03 | CX LogD: 2.03 |
Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.80 | Np Likeness Score: -1.68 |
References
1. PubChem BioAssay data set, |