methyl 2-(4-methoxy-3-nitrobenzenesulfonamido)acetate

• ChemBase ID: 234493
• Molecular Formular: C10H12N2O7S
• Molecular Mass: 304.27648
• Monoisotopic Mass: 304.03652173
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(cc1)OC)NCC(=O)OC
• Canonical SMILES: COC(=O)CNS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])OC
• InChI: InChI=1S/C10H12N2O7S/c1-18-9-4-3-7(5-8(9)12(14)15)20(16,17)11-6-10(13)19-2/h3-5,11H,6H2,1-2H3
• InChIKey: WXJAIHGZUZSDDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-methoxy-3-nitrobenzenesulfonamido)acetate
• IUPAC Traditional name: methyl 2-(4-methoxy-3-nitrobenzenesulfonamido)acetate
• Synonyms: methyl {[(4-methoxy-3-nitrophenyl)sulfonyl]amino}acetate

Database IDs

• MDL Number: MFCD05263584
• PubChem SID: 164290403
• PubChem CID: 3738430

CALCULATED PROPERTIES

• Acid pKa: 9.921654
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.20912836
• LogD (pH = 7.4): 0.20798731
• Log P: 0.20914294
• Molar Refractivity: 67.7542 cm^3
• Polarizability: 26.574501 Å^3
• Polar Surface Area: 127.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.15

Product Information

• Purity: 95%