disodium (2S)-2-[N-(2-ethyl-6-methylphenyl)-2-sulfonatoacetamido]propanoate

• ChemBase ID: 157417
• Molecular Formular: C14H17NNa2O6S
• Molecular Mass: 373.33242
• Monoisotopic Mass: 373.05719683
• SMILES: CCc1cccc(c1N([C@@H](C)C(=O)[O-])C(=O)CS(=O)(=O)[O-])C.[Na+].[Na+]
• Canonical SMILES: CCc1cccc(c1N([C@H](C(=O)[O-])C)C(=O)CS(=O)(=O)[O-])C.[Na+].[Na+]
• InChI: InChI=1S/C14H19NO6S.2Na/c1-4-11-7-5-6-9(2)13(11)15(10(3)14(17)18)12(16)8-22(19,20)21;;/h5-7,10H,4,8H2,1-3H3,(H,17,18)(H,19,20,21);;/q;2*+1/p-2/t10-;;/m0../s1
• InChIKey: YYDFJGNRSFJICN-XRIOVQLTSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium (2S)-2-[N-(2-ethyl-6-methylphenyl)-2-sulfonatoacetamido]propanoate
• IUPAC Traditional name: disodium (2S)-2-[N-(2-ethyl-6-methylphenyl)-2-sulfonatoacetamido]propanoate
• Synonyms: 2-[((S)-1-Carboxyethyl)(2-ethyl-6-methylphenyl)amino]-2-oxo-ethanesulfonic acid disodium salt; S-Metolachlor Metabolite NOA 413173; 2-[((S)-1-羧乙基)(2-乙基-6-甲基苯基)氨基]-2-氧代-乙磺酸 二钠盐; S-异丙甲草胺代谢物 NOA 413173

Database IDs

• MDL Number: MFCD16652552
• PubChem SID: 162251554
• PubChem CID: 71312477

CALCULATED PROPERTIES

• Acid pKa: -0.8788803
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.332255
• LogD (pH = 7.4): -3.8685856
• Log P: 1.7907044
• Molar Refractivity: 89.358 cm^3
• Polarizability: 31.147518 Å^3
• Polar Surface Area: 117.64 Å^2
• Rotatable Bonds: 6
• 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): C14H17NNa2O6S

DETAILS

Sigma Aldrich - 32646

Legal Information
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