2-{N-[4-(benzyloxy)phenyl]methanesulfonamido}acetic acid

• ChemBase ID: 28600
• Molecular Formular: C16H17NO5S
• Molecular Mass: 335.37488
• Monoisotopic Mass: 335.08274365
• SMILES: S(=O)(=O)(N(CC(=O)O)c1ccc(OCc2ccccc2)cc1)C
• Canonical SMILES: OC(=O)CN(S(=O)(=O)C)c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C16H17NO5S/c1-23(20,21)17(11-16(18)19)14-7-9-15(10-8-14)22-12-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,18,19)
• InChIKey: SMPMJPQUBYAKCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{N-[4-(benzyloxy)phenyl]methanesulfonamido}acetic acid
• IUPAC Traditional name: {N-[4-(benzyloxy)phenyl]methanesulfonamido}acetic acid
• Synonyms: [[4-(Benzyloxy)phenyl](methylsulfonyl)amino]-acetic acid

Database IDs

• MDL Number: MFCD05815874
• PubChem SID: 160991907
• PubChem CID: 967514

CALCULATED PROPERTIES

• Acid pKa: 3.1239188
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7335749
• LogD (pH = 7.4): -1.8430495
• Log P: 1.6148462
• Molar Refractivity: 84.7983 cm^3
• Polarizability: 33.81572 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false