sodium N-[(2H-1,3-benzodioxol-5-yl)amino]sulfamate

• ChemBase ID: 88518
• Molecular Formular: C7H7N2NaO5S
• Molecular Mass: 254.19565
• Monoisotopic Mass: 253.99733662
• SMILES: O1c2c(ccc(c2)NNS(=O)(=O)[O-])OC1.[Na+]
• Canonical SMILES: [O-]S(=O)(=O)NNc1ccc2c(c1)OCO2.[Na+]
• InChI: InChI=1S/C7H8N2O5S.Na/c10-15(11,12)9-8-5-1-2-6-7(3-5)14-4-13-6;/h1-3,8-9H,4H2,(H,10,11,12);/q;+1/p-1
• InChIKey: KIBZKFPNYNTEHF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium N-[(2H-1,3-benzodioxol-5-yl)amino]sulfamate
• IUPAC Traditional name: sodium N-(2H-1,3-benzodioxol-5-ylamino)sulfamate
• Synonyms: 3,4-(Methylenedioxy)phenylhydrazine-N'-sulphonate, sodium salt; Sodium N-(1,3-benzodioxol-5-yl)hydrazine-N'-sulphonate

Database IDs

• PubChem SID: 162104682
• PubChem CID: 71300052

CALCULATED PROPERTIES

• Acid pKa: -1.6403769
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.0673826
• LogD (pH = 7.4): -2.0673714
• Log P: 0.30900857
• Molar Refractivity: 49.632 cm^3
• Polarizability: 19.822802 Å^3
• Polar Surface Area: 99.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon