octahydro-1H-indole-6-sulfonic acid

• ChemBase ID: 242592
• Molecular Formular: C8H15NO3S
• Molecular Mass: 205.2746
• Monoisotopic Mass: 205.07726435
• SMILES: S(=O)(=O)(C1CC2NCCC2CC1)O
• Canonical SMILES: OS(=O)(=O)C1CCC2C(C1)NCC2
• InChI: InChI=1S/C8H15NO3S/c10-13(11,12)7-2-1-6-3-4-9-8(6)5-7/h6-9H,1-5H2,(H,10,11,12)
• InChIKey: HJZJFNRYVWVMQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octahydro-1H-indole-6-sulfonic acid
• IUPAC Traditional name: octahydro-1H-indole-6-sulfonic acid
• Synonyms: octahydro-1H-indole-6-sulfonic acid

Database IDs

• PubChem SID: 164298502
• PubChem CID: 71757050

CALCULATED PROPERTIES

• Acid pKa: -0.76815164
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3175201
• LogD (pH = 7.4): -1.3175993
• Log P: -1.3175199
• Molar Refractivity: 48.5913 cm^3
• Polarizability: 20.217064 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -4.209

Product Information

• Purity: 95%