ethyl ethane-1-sulfonate

• ChemBase ID: 157655
• Molecular Formular: C4H10O3S
• Molecular Mass: 138.1854
• Monoisotopic Mass: 138.03506518
• SMILES: CCOS(=O)(=O)CC
• Canonical SMILES: CCOS(=O)(=O)CC
• InChI: InChI=1S/C4H10O3S/c1-3-7-8(5,6)4-2/h3-4H2,1-2H3
• InChIKey: PPCXFTKZPBHXIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl ethane-1-sulfonate
• IUPAC Traditional name: ethyl ethanesulfonate
• Synonyms: Ethanesulfonic acid ethyl ester; Ethyl ethanesulfonate

Database IDs

• CAS Number: 1912-30-7
• MDL Number: MFCD01728649
• Beilstein Number: 1748749
• PubChem SID: 162251792
• PubChem CID: 74704

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.28339228
• LogD (pH = 7.4): 0.28339228
• Log P: 0.28339228
• Molar Refractivity: 30.6348 cm^3
• Polarizability: 13.0502405 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: KI7600000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Grade: certified reference material; TraceCERT®
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C4H10O3S

DETAILS

Sigma Aldrich - 30934

General description
Certified content by quantitative NMR incl. uncertainty and expiry are given in the certificate.Download your certificate at: http://www.sigma-aldrich.com.
Legal Information
TraceCERT is a registered trademark of Sigma-Aldrich Co. LLC