sodium [(carboxymethyl)(2,6-dimethylphenyl)carbamoyl]methanesulfonate

• ChemBase ID: 156406
• Molecular Formular: C12H14NNaO6S
• Molecular Mass: 323.29743
• Monoisotopic Mass: 323.04395245
• SMILES: Cc1cccc(c1N(CC(=O)O)C(=O)CS(=O)(=O)[O-])C.[Na+]
• Canonical SMILES: O=C(N(c1c(C)cccc1C)CC(=O)O)CS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C12H15NO6S.Na/c1-8-4-3-5-9(2)12(8)13(6-11(15)16)10(14)7-20(17,18)19;/h3-5H,6-7H2,1-2H3,(H,15,16)(H,17,18,19);/q;+1/p-1
• InChIKey: BSGUBTIVHBTTNF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium [(carboxymethyl)(2,6-dimethylphenyl)carbamoyl]methanesulfonate
• IUPAC Traditional name: sodium [carboxymethyl(2,6-dimethylphenyl)carbamoyl]methanesulfonate
• Synonyms: [(2,6-Dimethylphenyl)(2-sulfoacetyl)amino]acetic acid sodium salt; Dimethachlor Metabolite CGA 373464; [(2,6-二甲基苯基)(2-磺基乙酰基)氨基乙酸 钠盐; 二甲草胺代谢物 CGA 373464

Database IDs

• MDL Number: MFCD16652527
• PubChem SID: 162250544
• PubChem CID: 71312310

CALCULATED PROPERTIES

• Acid pKa: -1.0008899
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.4371538
• LogD (pH = 7.4): -4.9204574
• Log P: 0.77737147
• Molar Refractivity: 69.426 cm^3
• Polarizability: 27.623034 Å^3
• Polar Surface Area: 114.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C12H14NNaO6S

DETAILS

Sigma Aldrich - 32632

Legal Information
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