2-[(4-methoxy-3-nitrophenyl)methanesulfonyl]acetic acid

• ChemBase ID: 180051
• Molecular Formular: C10H11NO7S
• Molecular Mass: 289.26184
• Monoisotopic Mass: 289.0256227
• SMILES: C(=O)(CS(=O)(=O)Cc1cc(c(cc1)OC)[N+](=O)[O-])O
• Canonical SMILES: COc1ccc(cc1[N+](=O)[O-])CS(=O)(=O)CC(=O)O
• InChI: InChI=1S/C10H11NO7S/c1-18-9-3-2-7(4-8(9)11(14)15)5-19(16,17)6-10(12)13/h2-4H,5-6H2,1H3,(H,12,13)
• InChIKey: ZHUCRFJQVSHBJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methoxy-3-nitrophenyl)methanesulfonyl]acetic acid
• IUPAC Traditional name: (4-methoxy-3-nitrophenyl)methanesulfonylacetic acid
• Synonyms: 3-Nitro-4-methoxybenzyl sulfonylacetic acid

Database IDs

• CAS Number: 592542-51-3
• PubChem SID: 164235961
• PubChem CID: 40427067

CALCULATED PROPERTIES

• Acid pKa: 2.5027735
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.5933082
• LogD (pH = 7.4): -3.218685
• Log P: 0.29255447
• Molar Refractivity: 64.6861 cm^3
• Polarizability: 25.204792 Å^3
• Polar Surface Area: 126.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true