sodium [(4-methyl-2-oxo-2H-chromen-7-yl)amino]methanesulfonate

• ChemBase ID: 120357
• Molecular Formular: C11H10NNaO5S
• Molecular Mass: 291.25557
• Monoisotopic Mass: 291.01773771
• SMILES: S(=O)(=O)(CNc1cc2oc(=O)cc(c2cc1)C)[O-].[Na+]
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(cc2)NCS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C11H11NO5S.Na/c1-7-4-11(13)17-10-5-8(2-3-9(7)10)12-6-18(14,15)16;/h2-5,12H,6H2,1H3,(H,14,15,16);/q;+1/p-1
• InChIKey: CMIXPEKWARLEBM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium [(4-methyl-2-oxo-2H-chromen-7-yl)amino]methanesulfonate
• IUPAC Traditional name: sodium [(4-methyl-2-oxochromen-7-yl)amino]methanesulfonate
• Synonyms: sodium ((4-methyl-2-oxo-2H-chromen-7-yl)amino)methanesulfonate

Database IDs

• PubChem SID: 162214710
• PubChem CID: 23665892

CALCULATED PROPERTIES

• Acid pKa: -1.2307569
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8439125
• LogD (pH = 7.4): -1.8438851
• Log P: -0.6930547
• Molar Refractivity: 64.8329 cm^3
• Polarizability: 25.13759 Å^3
• Polar Surface Area: 95.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Na+