5-{[2-(4-fluorophenyl)ethyl]sulfamoyl}-2-methylbenzoic acid

• ChemBase ID: 241916
• Molecular Formular: C16H16FNO4S
• Molecular Mass: 337.3659432
• Monoisotopic Mass: 337.07840722
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)C)NCCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCNS(=O)(=O)c1ccc(c(c1)C(=O)O)C
• InChI: InChI=1S/C16H16FNO4S/c1-11-2-7-14(10-15(11)16(19)20)23(21,22)18-9-8-12-3-5-13(17)6-4-12/h2-7,10,18H,8-9H2,1H3,(H,19,20)
• InChIKey: LDRAJZBKANEPNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(4-fluorophenyl)ethyl]sulfamoyl}-2-methylbenzoic acid
• IUPAC Traditional name: 5-{[2-(4-fluorophenyl)ethyl]sulfamoyl}-2-methylbenzoic acid
• Synonyms: 5-({[2-(4-fluorophenyl)ethyl]amino}sulfonyl)-2-methylbenzoic acid

Database IDs

• MDL Number: MFCD06367427
• PubChem SID: 164297826
• PubChem CID: 2440880

CALCULATED PROPERTIES

• Acid pKa: 3.6264496
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2599533
• LogD (pH = 7.4): -0.20418866
• Log P: 3.1297932
• Molar Refractivity: 84.994 cm^3
• Polarizability: 32.708214 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.571

Product Information

• Purity: 95%