Monosultap

ID: ALA2270933

Cas Number: 29547-00-0

PubChem CID: 23666830

Product Number: T684841, Order Now?

Max Phase: Preclinical

Molecular Formula: C5H12NNaO6S4

Molecular Weight: 311.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)C(CSS(=O)(=O)[O-])CSS(=O)(=O)O.[Na+]

Standard InChI:  InChI=1S/C5H13NO6S4.Na/c1-6(2)5(3-13-15(7,8)9)4-14-16(10,11)12;/h5H,3-4H2,1-2H3,(H,7,8,9)(H,10,11,12);/q;+1/p-1

Standard InChI Key:  MBNMHBAJUNHZRE-UHFFFAOYSA-M

Molfile:  

     RDKit          2D

 17 15  0  0  0  0  0  0  0  0999 V2000
   15.9107   -7.6607    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    9.9590   -6.4137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3717   -7.1236    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7801   -6.4112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2059   -6.4096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6186   -7.1195    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0271   -6.4071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0816   -7.5322    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7893   -7.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4970   -7.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2047   -7.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9124   -7.5322    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.3279   -7.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6662   -7.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4970   -8.3494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7893   -8.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2047   -8.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0
  4  3  2  0
  6  5  2  0
  7  6  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  6  1  0
  6 13  1  0
  8  3  1  0
  3 14  1  0
 10 15  1  0
 15 16  1  0
 15 17  1  0
M  CHG  2   1   1  13  -1
M  END

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: 311.43

Molecular Weight (Monoisotopic): 310.9626

AlogP: -0.01

#Rotatable Bonds: 7

Polar Surface Area: 111.98

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: -2.18

CX Basic pKa: 7.50

CX LogP: -3.38

CX LogD: -4.55

Aromatic Rings: ┄

Heavy Atoms: 16

QED Weighted: 0.49

Np Likeness Score: -0.18

References

1. Wang Z, Yao M, Wu Y..  (2009)  Cross-resistance, inheritance and biochemical mechanisms of imidacloprid resistance in B-biotype Bemisia tabaci.,  65  (11): [PMID:19562662] [10.1002/ps.1808]

Source

Source(1):

• Scientific Literature