methyl 2-(3-aminobenzenesulfonamido)acetate hydrochloride

• ChemBase ID: 258288
• Molecular Formular: C9H13ClN2O4S
• Molecular Mass: 280.72852
• Monoisotopic Mass: 280.02845559
• SMILES: S(=O)(=O)(NCC(=O)OC)c1cc(N)ccc1.Cl
• Canonical SMILES: COC(=O)CNS(=O)(=O)c1cccc(c1)N.Cl
• InChI: InChI=1S/C9H12N2O4S.ClH/c1-15-9(12)6-11-16(13,14)8-4-2-3-7(10)5-8;/h2-5,11H,6,10H2,1H3;1H
• InChIKey: ZWISXNLIXZLGLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-aminobenzenesulfonamido)acetate hydrochloride
• IUPAC Traditional name: methyl 2-(3-aminobenzenesulfonamido)acetate hydrochloride
• Synonyms: methyl {[(3-aminophenyl)sulfonyl]amino}acetate hydrochloride

Database IDs

• MDL Number: MFCD11857786
• PubChem SID: 164314198
• PubChem CID: 43810749

CALCULATED PROPERTIES

• Acid pKa: 10.227774
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.40237296
• LogD (pH = 7.4): -0.4026709
• Log P: -0.40209594
• Molar Refractivity: 58.6667 cm^3
• Polarizability: 23.13757 Å^3
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): 0.027

Product Information

• Purity: 95%