methyl 2-(4-aminobenzenesulfonamido)acetate

• ChemBase ID: 250179
• Molecular Formular: C9H12N2O4S
• Molecular Mass: 244.26758
• Monoisotopic Mass: 244.05177787
• SMILES: S(=O)(=O)(NCC(=O)OC)c1ccc(N)cc1
• Canonical SMILES: COC(=O)CNS(=O)(=O)c1ccc(cc1)N
• InChI: InChI=1S/C9H12N2O4S/c1-15-9(12)6-11-16(13,14)8-4-2-7(10)3-5-8/h2-5,11H,6,10H2,1H3
• InChIKey: ZOWMDAHNZAIHGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-aminobenzenesulfonamido)acetate
• IUPAC Traditional name: methyl 2-(4-aminobenzenesulfonamido)acetate
• Synonyms: methyl {[(4-aminophenyl)sulfonyl]amino}acetate

Database IDs

• CAS Number: 99362-95-5
• MDL Number: MFCD07343858
• PubChem SID: 164306089
• PubChem CID: 7064001

CALCULATED PROPERTIES

• Acid pKa: 10.905764
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.40232143
• LogD (pH = 7.4): -0.40221882
• Log P: -0.40209594
• Molar Refractivity: 58.6667 cm^3
• Polarizability: 23.136778 Å^3
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 0.027

Product Information

• Purity: 95%