sodium 3-[ethyl(3-methylphenyl)amino]propane-1-sulfonate

• ChemBase ID: 130626
• Molecular Formular: C12H18NNaO3S
• Molecular Mass: 279.33099
• Monoisotopic Mass: 279.09050872
• SMILES: CCN(CCCS(=O)(=O)[O-])c1cccc(c1)C.[Na+]
• Canonical SMILES: CCN(c1cccc(c1)C)CCCS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C12H19NO3S.Na/c1-3-13(8-5-9-17(14,15)16)12-7-4-6-11(2)10-12;/h4,6-7,10H,3,5,8-9H2,1-2H3,(H,14,15,16);/q;+1/p-1
• InChIKey: NJZLCEFCAHNYIR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-[ethyl(3-methylphenyl)amino]propane-1-sulfonate
• IUPAC Traditional name: sodium 3-[ethyl(3-methylphenyl)amino]propane-1-sulfonate
• Synonyms: 3-(N-Ethyl-3-methylanilino)propanesulfonic acid sodium salt; TOPS; 3-(N-Ethyl-m-toluidino)propanesulfonic acid sodium salt; 3-(Ethyl[3-methylphenyl]amino)-1-propanesulfonic acid; N-Ethyl-N-sulfopropyl-m-toluidine sodium salt; Sodium 3-(N-ethyl-3-methylanilino)propanesulfonate; Sodium N-ethyl-N-(3-sulfopropyl)-m-toluidine; 3-(N-乙基-间甲苯胺)丙磺酸 钠盐; 3-(乙基[3-甲苯基]氨基)-1-丙磺酸; N-乙基-N-(3-磺丙基)间甲苯胺钠盐; N-乙基-N-磺丙基-间甲苯胺 钠盐; N-乙基-N-(3-磺丙基)-3-甲基苯胺 钠盐; 3-(N-乙基-3-甲基苯胺)丙磺酸钠

Database IDs

• CAS Number: 40567-80-4
• MDL Number: MFCD00043050
• PubChem SID: 162224904; 24894675
• PubChem CID: 23679008

CALCULATED PROPERTIES

• Acid pKa: -0.46046895
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.62283844
• LogD (pH = 7.4): -0.2751762
• Log P: 0.98581064
• Molar Refractivity: 68.7064 cm^3
• Polarizability: 26.955976 Å^3
• Polar Surface Area: 60.44 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: p.a.
• Impurities: 5-8% water
• Quality: for enzymic, spectrophotometric determination of H2O2
• Empirical Formula (Hill Notation): C12H18NNaO3S

DETAILS

Sigma Aldrich - E8506

包装
1 g in poly bottle

Sigma Aldrich - 04350

Other Notes
Water-soluble reagent for the enzymatic photometric determination of hydrogen peroxide1