2-({[(2H-1,3-benzodioxol-5-yl)carbamoyl]methyl}sulfanyl)benzoic acid

• ChemBase ID: 251028
• Molecular Formular: C16H13NO5S
• Molecular Mass: 331.34312
• Monoisotopic Mass: 331.05144352
• SMILES: c1(C(=O)O)c(SCC(=O)Nc2cc3c(OCO3)cc2)cccc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCO2)CSc1ccccc1C(=O)O
• InChI: InChI=1S/C16H13NO5S/c18-15(8-23-14-4-2-1-3-11(14)16(19)20)17-10-5-6-12-13(7-10)22-9-21-12/h1-7H,8-9H2,(H,17,18)(H,19,20)
• InChIKey: MJZMXHYGQLJXMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(2H-1,3-benzodioxol-5-yl)carbamoyl]methyl}sulfanyl)benzoic acid
• IUPAC Traditional name: 2-({[(2H-1,3-benzodioxol-5-yl)carbamoyl]methyl}sulfanyl)benzoic acid
• Synonyms: 2-{[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]thio}benzoic acid

Database IDs

• MDL Number: MFCD06363530
• PubChem SID: 164306938
• PubChem CID: 2554777

CALCULATED PROPERTIES

• Acid pKa: 3.3945284
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.39042532
• LogD (pH = 7.4): -0.92106175
• Log P: 2.4832306
• Molar Refractivity: 86.3495 cm^3
• Polarizability: 32.696823 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.003

Product Information

• Purity: 95%