sodium pentyl sulfate

• ChemBase ID: 295820
• Molecular Formular: C5H11NaO4S
• Molecular Mass: 190.19321
• Monoisotopic Mass: 190.02757411
• SMILES: CCCCCOS(=O)(=O)[O-].[Na+]
• Canonical SMILES: CCCCCOS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C5H12O4S.Na/c1-2-3-4-5-9-10(6,7)8;/h2-5H2,1H3,(H,6,7,8);/q;+1/p-1
• InChIKey: KLZYTGLGWPHIDV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium pentyl sulfate
• IUPAC Traditional name: sodium pentyl sulfate
• Synonyms: n-Amyl sulfate sodium salt; n-Pentyl sulfate sodium salt; Sodium 1-pentyl sulfate; 正戊基硫酸钠

Database IDs

• CAS Number: 556-76-3
• EC Number: 209-140-9
• MDL Number: MFCD00041882
• Beilstein Number: 4163608
• PubChem SID: 180681351
• PubChem CID: 23680281

CALCULATED PROPERTIES

• Acid pKa: -1.538443
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0715129
• LogD (pH = 7.4): -1.0715222
• Log P: 1.3048763
• Molar Refractivity: 35.606 cm^3
• Polarizability: 15.27578 Å^3
• Polar Surface Area: 66.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 99%