2-[4-(N-methyl4-chlorobenzenesulfonamido)phenoxy]acetic acid

• ChemBase ID: 228640
• Molecular Formular: C15H14ClNO5S
• Molecular Mass: 355.79336
• Monoisotopic Mass: 355.02812123
• SMILES: S(=O)(=O)(N(c1ccc(OCC(=O)O)cc1)C)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)COc1ccc(cc1)N(S(=O)(=O)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C15H14ClNO5S/c1-17(23(20,21)14-8-2-11(16)3-9-14)12-4-6-13(7-5-12)22-10-15(18)19/h2-9H,10H2,1H3,(H,18,19)
• InChIKey: REBVMMKOFAYOID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(N-methyl4-chlorobenzenesulfonamido)phenoxy]acetic acid
• IUPAC Traditional name: 4-(N-methyl4-chlorobenzenesulfonamido)phenoxyacetic acid
• Synonyms: {4-[(4-Chloro-benzenesulfonyl)-methyl-amino]-phenoxy}-acetic acid

Database IDs

• MDL Number: MFCD02724575
• PubChem SID: 164284550
• PubChem CID: 2360627

CALCULATED PROPERTIES

• Acid pKa: 2.9648724
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.11446168
• LogD (pH = 7.4): -0.86967194
• Log P: 2.608944
• Molar Refractivity: 85.1395 cm^3
• Polarizability: 33.882557 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.82

Product Information

• Purity: 95%