methyl 3-amino-4-sulfamoylbenzoate

• ChemBase ID: 284666
• Molecular Formular: C8H10N2O4S
• Molecular Mass: 230.241
• Monoisotopic Mass: 230.03612781
• SMILES: S(=O)(=O)(c1c(cc(C(=O)OC)cc1)N)N
• Canonical SMILES: COC(=O)c1ccc(c(c1)N)S(=O)(=O)N
• InChI: InChI=1S/C8H10N2O4S/c1-14-8(11)5-2-3-7(6(9)4-5)15(10,12)13/h2-4H,9H2,1H3,(H2,10,12,13)
• InChIKey: WWCNAJOPYMOOMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-4-sulfamoylbenzoate
• IUPAC Traditional name: methyl 3-amino-4-sulfamoylbenzoate
• Synonyms: methyl 3-amino-4-sulfamoylbenzoate

Database IDs

• MDL Number: MFCD11122261
• PubChem SID: 180670197
• PubChem CID: 10775795

CALCULATED PROPERTIES

• Acid pKa: 10.105904
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.2461835
• LogD (pH = 7.4): -0.24692895
• Log P: -0.2461724
• Molar Refractivity: 54.9416 cm^3
• Polarizability: 21.2917 Å^3
• Polar Surface Area: 112.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.554

Product Information

• Purity: 95%