2,3-dihydro-1H-indole-6-sulfonic acid

• ChemBase ID: 241618
• Molecular Formular: C8H9NO3S
• Molecular Mass: 199.22696
• Monoisotopic Mass: 199.03031415
• SMILES: S(=O)(=O)(c1cc2NCCc2cc1)O
• Canonical SMILES: OS(=O)(=O)c1ccc2c(c1)NCC2
• InChI: InChI=1S/C8H9NO3S/c10-13(11,12)7-2-1-6-3-4-9-8(6)5-7/h1-2,5,9H,3-4H2,(H,10,11,12)
• InChIKey: SNRSKXDRZWSQKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1H-indole-6-sulfonic acid
• IUPAC Traditional name: 2,3-dihydro-1H-indole-6-sulfonic acid
• Synonyms: 2,3-dihydro-1H-indole-6-sulfonic acid

Database IDs

• MDL Number: MFCD20667628
• PubChem SID: 164297528
• PubChem CID: 15279287

CALCULATED PROPERTIES

• Acid pKa: -2.844785
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2015165
• LogD (pH = 7.4): -1.6972111
• Log P: 0.13365571
• Molar Refractivity: 50.1839 cm^3
• Polarizability: 18.98573 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.011

Product Information

• Purity: 95%