2-(2,3-dihydro-1H-indene-5-sulfonamido)acetic acid

• ChemBase ID: 241573
• Molecular Formular: C11H13NO4S
• Molecular Mass: 255.29022
• Monoisotopic Mass: 255.0565289
• SMILES: S(=O)(=O)(c1cc2c(cc1)CCC2)NCC(=O)O
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C11H13NO4S/c13-11(14)7-12-17(15,16)10-5-4-8-2-1-3-9(8)6-10/h4-6,12H,1-3,7H2,(H,13,14)
• InChIKey: XVHXJEBWPCMTOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-indene-5-sulfonamido)acetic acid
• IUPAC Traditional name: 2,3-dihydro-1H-indene-5-sulfonamidoacetic acid
• Synonyms: [(2,3-dihydro-1H-inden-5-ylsulfonyl)amino]acetic acid

Database IDs

• MDL Number: MFCD02232812
• PubChem SID: 164297483
• PubChem CID: 1991997

CALCULATED PROPERTIES

• Acid pKa: 3.1661608
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0203981
• LogD (pH = 7.4): -2.1629624
• Log P: 1.2886215
• Molar Refractivity: 62.0784 cm^3
• Polarizability: 24.525673 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): 1.701

Product Information

• Purity: 95%