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

• ChemBase ID: 144600
• Molecular Formular: C12H18NNaO4S
• Molecular Mass: 295.33039
• Monoisotopic Mass: 295.08542334
• SMILES: CCN(CCCS(=O)(=O)[O-])c1cccc(c1)OC.[Na+]
• Canonical SMILES: CCN(c1cccc(c1)OC)CCCS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C12H19NO4S.Na/c1-3-13(8-5-9-18(14,15)16)11-6-4-7-12(10-11)17-2;/h4,6-7,10H,3,5,8-9H2,1-2H3,(H,14,15,16);/q;+1/p-1
• InChIKey: MWFOPMKUGZLPQA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-[ethyl(3-methoxyphenyl)amino]propane-1-sulfonate
• IUPAC Traditional name: sodium 3-[ethyl(3-methoxyphenyl)amino]propane-1-sulfonate
• Synonyms: N-Ethyl-N-(3-sulfopropyl)-m-anisidine sodium salt; N-乙基-N-(3-磺丙基)-3-甲氧基苯胺 钠盐

Database IDs

• CAS Number: 82611-88-9
• MDL Number: MFCD00083320
• PubChem SID: 24894493; 162238812
• PubChem CID: 23709986

CALCULATED PROPERTIES

• Acid pKa: -0.89131033
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.71895343
• LogD (pH = 7.4): -1.0101316
• Log P: 0.3132852
• Molar Refractivity: 70.1284 cm^3
• Polarizability: 27.735529 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 7
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98%
• Linear Formula: C12H18NO4SNa

DETAILS

Sigma Aldrich - E3013

Packaging
500 mg in poly bottle