methyl 3-amino-5-methanesulfonylbenzoate

• ChemBase ID: 236832
• Molecular Formular: C9H11NO4S
• Molecular Mass: 229.25294
• Monoisotopic Mass: 229.04087884
• SMILES: S(=O)(=O)(c1cc(C(=O)OC)cc(c1)N)C
• Canonical SMILES: COC(=O)c1cc(N)cc(c1)S(=O)(=O)C
• InChI: InChI=1S/C9H11NO4S/c1-14-9(11)6-3-7(10)5-8(4-6)15(2,12)13/h3-5H,10H2,1-2H3
• InChIKey: OZNYNYIYWUOJRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-5-methanesulfonylbenzoate
• IUPAC Traditional name: methyl 3-amino-5-methanesulfonylbenzoate
• Synonyms: methyl 3-amino-5-methanesulfonylbenzoate

Database IDs

• MDL Number: MFCD16059720
• PubChem SID: 164292742
• PubChem CID: 18945412

CALCULATED PROPERTIES

• Acid pKa: 19.673704
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.01190593
• LogD (pH = 7.4): -0.011894774
• Log P: -0.011894632
• Molar Refractivity: 56.7873 cm^3
• Polarizability: 21.948795 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 0.19

Product Information

• Purity: 95%