sodium 3-acetamidobenzene-1-sulfonate

• ChemBase ID: 283899
• Molecular Formular: C8H8NNaO4S
• Molecular Mass: 237.20819
• Monoisotopic Mass: 237.00717302
• SMILES: S(=O)(=O)(c1cc(NC(=O)C)ccc1)[O-].[Na+]
• Canonical SMILES: CC(=O)Nc1cccc(c1)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C8H9NO4S.Na/c1-6(10)9-7-3-2-4-8(5-7)14(11,12)13;/h2-5H,1H3,(H,9,10)(H,11,12,13);/q;+1/p-1
• InChIKey: MIVGVNWQYNNYQF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-acetamidobenzene-1-sulfonate
• IUPAC Traditional name: sodium 3-acetamidobenzenesulfonate
• Synonyms: sodium 3-acetamidobenzene-1-sulfonate

Database IDs

• MDL Number: MFCD00137065
• PubChem SID: 180669430
• PubChem CID: 16640801

CALCULATED PROPERTIES

• Acid pKa: -2.2482927
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.984534
• LogD (pH = 7.4): -1.9845359
• Log P: 0.3918629
• Molar Refractivity: 50.4218 cm^3
• Polarizability: 19.800516 Å^3
• Polar Surface Area: 86.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -4.766

Product Information

• Purity: 95%