3-(2,3-dihydro-1H-indene-5-sulfonyl)propanoic acid

• ChemBase ID: 257578
• Molecular Formular: C12H14O4S
• Molecular Mass: 254.30216
• Monoisotopic Mass: 254.06127993
• SMILES: S(=O)(=O)(c1cc2c(cc1)CCC2)CCC(=O)O
• Canonical SMILES: OC(=O)CCS(=O)(=O)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C12H14O4S/c13-12(14)6-7-17(15,16)11-5-4-9-2-1-3-10(9)8-11/h4-5,8H,1-3,6-7H2,(H,13,14)
• InChIKey: DJFNDMWAGZHPAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1H-indene-5-sulfonyl)propanoic acid
• IUPAC Traditional name: 3-(2,3-dihydro-1H-indene-5-sulfonyl)propanoic acid
• Synonyms: 3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoic acid

Database IDs

• MDL Number: MFCD09044212
• PubChem SID: 164313488
• PubChem CID: 16771905

CALCULATED PROPERTIES

• Acid pKa: 3.646053
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.1624863
• LogD (pH = 7.4): -1.6379836
• Log P: 1.6884252
• Molar Refractivity: 63.6438 cm^3
• Polarizability: 25.194826 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 1.468

Product Information

• Purity: 95%