2-(N-benzylbenzenesulfonamido)acetic acid

• ChemBase ID: 243735
• Molecular Formular: C15H15NO4S
• Molecular Mass: 305.3489
• Monoisotopic Mass: 305.07217897
• SMILES: S(=O)(=O)(N(CC(=O)O)Cc1ccccc1)c1ccccc1
• Canonical SMILES: OC(=O)CN(S(=O)(=O)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C15H15NO4S/c17-15(18)12-16(11-13-7-3-1-4-8-13)21(19,20)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,17,18)
• InChIKey: FCKRXCSEKNQVMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N-benzylbenzenesulfonamido)acetic acid
• IUPAC Traditional name: (N-benzylbenzenesulfonamido)acetic acid
• Synonyms: [benzyl(phenylsulfonyl)amino]acetic acid

Database IDs

• MDL Number: MFCD00532367
• PubChem SID: 164299645
• PubChem CID: 561634

CALCULATED PROPERTIES

• Acid pKa: 3.3306005
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.07530789
• LogD (pH = 7.4): -1.1903524
• Log P: 2.2290852
• Molar Refractivity: 78.7065 cm^3
• Polarizability: 31.24893 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.931

Product Information

• Purity: 95%