4-(3-cyanopropanesulfonyl)benzoic acid

• ChemBase ID: 266412
• Molecular Formular: C11H11NO4S
• Molecular Mass: 253.27434
• Monoisotopic Mass: 253.04087884
• SMILES: S(=O)(=O)(c1ccc(C(=O)O)cc1)CCCC#N
• Canonical SMILES: N#CCCCS(=O)(=O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C11H11NO4S/c12-7-1-2-8-17(15,16)10-5-3-9(4-6-10)11(13)14/h3-6H,1-2,8H2,(H,13,14)
• InChIKey: DABPXPFVVLXWRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-cyanopropanesulfonyl)benzoic acid
• IUPAC Traditional name: 4-(3-cyanopropanesulfonyl)benzoic acid
• Synonyms: 4-[(3-cyanopropane)sulfonyl]benzoic acid

Database IDs

• MDL Number: MFCD09942888
• PubChem SID: 164322322
• PubChem CID: 24703631

CALCULATED PROPERTIES

• Acid pKa: 3.5454044
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2630503
• LogD (pH = 7.4): -2.6763895
• Log P: 0.6849326
• Molar Refractivity: 61.7531 cm^3
• Polarizability: 24.091578 Å^3
• Polar Surface Area: 95.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 0.762

Product Information

• Purity: 95%