2-{[(4-methoxyphenyl)carbamoyl]methanesulfonyl}acetic acid

• ChemBase ID: 41627
• Molecular Formular: C11H13NO6S
• Molecular Mass: 287.28902
• Monoisotopic Mass: 287.04635814
• SMILES: S(=O)(=O)(CC(=O)Nc1ccc(cc1)OC)CC(=O)O
• Canonical SMILES: COc1ccc(cc1)NC(=O)CS(=O)(=O)CC(=O)O
• InChI: InChI=1S/C11H13NO6S/c1-18-9-4-2-8(3-5-9)12-10(13)6-19(16,17)7-11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15)
• InChIKey: KFJPRKRTTBVZRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-methoxyphenyl)carbamoyl]methanesulfonyl}acetic acid
• IUPAC Traditional name: {[(4-methoxyphenyl)carbamoyl]methanesulfonyl}acetic acid
• Synonyms: 2-{[2-(4-methoxyanilino)-2-oxoethyl]sulfonyl}acetic acid; 2-{[2-(4-Methoxyanilino)-2-oxoethyl]-sulfonyl}acetic acid

Database IDs

• CAS Number: 338953-92-7
• MDL Number: MFCD00202414
• PubChem SID: 162046390
• PubChem CID: 2764038

CALCULATED PROPERTIES

• Acid pKa: 3.1579034
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.472071
• LogD (pH = 7.4): -3.6154182
• Log P: -0.1552392
• Molar Refractivity: 66.9447 cm^3
• Polarizability: 26.283556 Å^3
• Polar Surface Area: 109.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203 °C; 201-203°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%