N-[(2-methoxyphenyl)amino]sulfamic acid

• ChemBase ID: 37175
• Molecular Formular: C7H10N2O4S
• Molecular Mass: 218.2303
• Monoisotopic Mass: 218.03612781
• SMILES: S(=O)(=O)(NNc1c(OC)cccc1)O
• Canonical SMILES: COc1ccccc1NNS(=O)(=O)O
• InChI: InChI=1S/C7H10N2O4S/c1-13-7-5-3-2-4-6(7)8-9-14(10,11)12/h2-5,8-9H,1H3,(H,10,11,12)
• InChIKey: QHBUKVYSPKKBMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methoxyphenyl)amino]sulfamic acid
• IUPAC Traditional name: N-[(2-methoxyphenyl)amino]sulfamic acid
• Synonyms: 2-(2-Methoxyphenyl)hydrazinesulfonic acid

Database IDs

• MDL Number: MFCD12028114
• PubChem SID: 161000482
• PubChem CID: 14765010

CALCULATED PROPERTIES

• Acid pKa: -1.2597721
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.8482767
• LogD (pH = 7.4): -1.8482658
• Log P: 0.5281038
• Molar Refractivity: 51.45 cm^3
• Polarizability: 20.049263 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false