sodium N-[(3,4-dimethoxyphenyl)amino]sulfamate

• ChemBase ID: 88460
• Molecular Formular: C8H11N2NaO5S
• Molecular Mass: 270.23811
• Monoisotopic Mass: 270.02863674
• SMILES: O(c1c(cc(cc1)NNS(=O)(=O)[O-])OC)C.[Na+]
• Canonical SMILES: COc1cc(ccc1OC)NNS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C8H12N2O5S.Na/c1-14-7-4-3-6(5-8(7)15-2)9-10-16(11,12)13;/h3-5,9-10H,1-2H3,(H,11,12,13);/q;+1/p-1
• InChIKey: YRVJVPCFOJVUKZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium N-[(3,4-dimethoxyphenyl)amino]sulfamate
• IUPAC Traditional name: sodium N-[(3,4-dimethoxyphenyl)amino]sulfamate
• Synonyms: 3,4-Dimethoxyphenylhydrazine-N'-sulphonic acid sodium salt; Sodium 3,4-dimethoxyphenylhydrazine-N'-sulphonate

Database IDs

• CAS Number: 84292-93-3
• PubChem SID: 162075411
• PubChem CID: 23694004

CALCULATED PROPERTIES

• Acid pKa: -1.3856502
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.0059526
• LogD (pH = 7.4): -2.005948
• Log P: 0.3704326
• Molar Refractivity: 56.7915 cm^3
• Polarizability: 22.330967 Å^3
• Polar Surface Area: 99.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Hygroscopic