{[(Z)-[1-(ethylsulfanyl)-2-phenylethylidene]amino]oxy}sulfonic acid

• ChemBase ID: 4325
• Molecular Formular: C10H13NO4S2
• Molecular Mass: 275.34452
• Monoisotopic Mass: 275.0285999
• SMILES: C(S/C(=N\OS(=O)(=O)O)/Cc1ccccc1)C
• Canonical SMILES: CCS/C(=N\OS(=O)(=O)O)/Cc1ccccc1
• InChI: InChI=1S/C10H13NO4S2/c1-2-16-10(11-15-17(12,13)14)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,12,13,14)/b11-10-
• InChIKey: VZFUNHITNWTQFU-KHPPLWFESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(Z)-[1-(ethylsulfanyl)-2-phenylethylidene]amino]oxy}sulfonic acid
• IUPAC Traditional name: [(Z)-[1-(ethylsulfanyl)-2-phenylethylidene]amino]oxysulfonic acid
• Synonyms: ETHYL (1E)-2-PHENYL-N-(SULFOOXY)ETHANIMIDOTHIOATE

Database IDs

• PubChem SID: 160967757; 46504506
• PubChem CID: 9600421

CALCULATED PROPERTIES

JChem

• Acid pKa: -3.352171
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.15440631
• LogD (pH = 7.4): 0.15438227
• Log P: 1.0475489
• Molar Refractivity: 67.0417 cm^3
• Polarizability: 26.885002 Å^3
• Polar Surface Area: 75.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.16
• LOG S: -3.78
• Solubility (Water): 4.52e-02 g/l

DETAILS

DrugBank - DB04779

Drug information: experimental