4-[3-(2-methylphenoxy)benzenesulfonamidomethyl]benzoic acid

• ChemBase ID: 297239
• Molecular Formular: C21H19NO5S
• Molecular Mass: 397.44426
• Monoisotopic Mass: 397.09839371
• SMILES: Cc1ccccc1Oc1cccc(c1)S(=O)(=O)NCc1ccc(cc1)C(=O)O
• Canonical SMILES: Cc1ccccc1Oc1cccc(c1)S(=O)(=O)NCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H19NO5S/c1-15-5-2-3-8-20(15)27-18-6-4-7-19(13-18)28(25,26)22-14-16-9-11-17(12-10-16)21(23)24/h2-13,22H,14H2,1H3,(H,23,24)
• InChIKey: WPHHCTUBSAYMKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2-methylphenoxy)benzenesulfonamidomethyl]benzoic acid
• IUPAC Traditional name: 4-[3-(2-methylphenoxy)benzenesulfonamidomethyl]benzoic acid
• Synonyms: 4-[4-(2-Methylphenoxy)phenylsulfonylaminomethyl]benzoic acid

Database IDs

• CAS Number: 885268-78-0
• MDL Number: MFCD06409346
• PubChem SID: 180682770
• PubChem CID: 73995163

CALCULATED PROPERTIES

• Acid pKa: 4.065122
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7516356
• LogD (pH = 7.4): 1.0770717
• Log P: 4.198717
• Molar Refractivity: 106.2634 cm^3
• Polarizability: 41.45824 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198-202°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%