1H-indol-3-yloxidanesulfonic acid

• ChemBase ID: 5621
• Molecular Formular: C8H7NO4S
• Molecular Mass: 213.21048
• Monoisotopic Mass: 213.00957871
• SMILES: O(c1c[nH]c2c1cccc2)S(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)Oc1c[nH]c2c1cccc2
• InChI: InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12)
• InChIKey: BXFFHSIDQOFMLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indol-3-yloxidanesulfonic acid
• IUPAC Traditional name: indican (metabolic indican)
• Synonyms: 3-SULFOOXY-1H-INDOLE

Database IDs

• PubChem SID: 160969049; 99444463
• PubChem CID: 10258

CALCULATED PROPERTIES

JChem

• Acid pKa: -1.8154558
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0832647
• LogD (pH = 7.4): -1.0832696
• Log P: 1.2931291
• Molar Refractivity: 49.1172 cm^3
• Polarizability: 20.849653 Å^3
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.48
• LOG S: -2.43
• Solubility (Water): 7.87e-01 g/l

DETAILS

DrugBank - DB07992

Drug information: experimental