pentane-1-sulfonic acid sodium

• ChemBase ID: 106221
• Molecular Formular: C5H12NaO3S
• Molecular Mass: 175.20175
• Monoisotopic Mass: 175.04048453
• SMILES: [Na].CCCCCS(=O)(=O)O
• Canonical SMILES: CCCCCS(=O)(=O)O.[Na]
• InChI: InChI=1S/C5H12O3S.Na/c1-2-3-4-5-9(6,7)8;/h2-5H2,1H3,(H,6,7,8)
• InChIKey: JKCNXKXYMRTCQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentane-1-sulfonic acid sodium
• IUPAC Traditional name: pentanesulfonic acid potassium
• Synonyms: 1-PENTANESULFONIC ACID, SODIUM SALT, HPLC GRADE

Database IDs

• PubChem SID: 162105920
• PubChem CID: 16218526

CALCULATED PROPERTIES

• Acid pKa: -0.729525
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4160548
• LogD (pH = 7.4): -1.4161147
• Log P: 0.96028334
• Molar Refractivity: 35.1299 cm^3
• Polarizability: 14.633287 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Grade: HPLC