7-sulfamoyl-2,3-dihydro-1H-indene-5-carboxylic acid

• ChemBase ID: 270543
• Molecular Formular: C10H11NO4S
• Molecular Mass: 241.26364
• Monoisotopic Mass: 241.04087884
• SMILES: S(=O)(=O)(c1c2c(cc(c1)C(=O)O)CCC2)N
• Canonical SMILES: OC(=O)c1cc2CCCc2c(c1)S(=O)(=O)N
• InChI: InChI=1S/C10H11NO4S/c11-16(14,15)9-5-7(10(12)13)4-6-2-1-3-8(6)9/h4-5H,1-3H2,(H,12,13)(H2,11,14,15)
• InChIKey: PSZMUTJZSKEHNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-sulfamoyl-2,3-dihydro-1H-indene-5-carboxylic acid
• IUPAC Traditional name: 7-sulfamoyl-2,3-dihydro-1H-indene-5-carboxylic acid
• Synonyms: 7-sulfamoyl-2,3-dihydro-1H-indene-5-carboxylic acid

Database IDs

• MDL Number: MFCD17480418
• PubChem SID: 164326453
• PubChem CID: 50989781

CALCULATED PROPERTIES

• Acid pKa: 3.9532638
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3098597
• LogD (pH = 7.4): -1.941054
• Log P: 1.244545
• Molar Refractivity: 58.3533 cm^3
• Polarizability: 22.676628 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 299 - 301°C
• Hydrophobicity(logP): 1.465

Product Information

• Purity: 95%