2-[(2H8)morpholin-4-yl](2H4)ethane-1-(2H)sulfonic acid

• ChemBase ID: 135701
• Molecular Formular: C6H13NO4S
• Molecular Mass: 195.23672
• Monoisotopic Mass: 195.0565289
• SMILES: C1COCCN1CCS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)CCN1CCOCC1
• InChI: InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)
• InChIKey: SXGZJKUKBWWHRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(^2H₈)morpholin-4-yl](^2H₄)ethane-1-(^2H)sulfonic acid
• IUPAC Traditional name: 2-[(^2H₈)morpholin-4-yl](^2H₄)ethane(^2H)sulfonic acid
• Synonyms: 4-Morpholineethanesulfonic acid-d13 monohydrate; MES-d13; 4-吗啉乙磺酸-d13 一水合物

Database IDs

• MDL Number: MFCD06658738
• PubChem SID: 162229974
• PubChem CID: 71309383

CALCULATED PROPERTIES

• Acid pKa: -1.5187938
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5209346
• LogD (pH = 7.4): -3.1313899
• Log P: -2.4859738
• Molar Refractivity: 43.7489 cm^3
• Polarizability: 18.266726 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+13

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 208.06 by atom % calculation
• Empirical Formula (Hill Notation): C6D13NO4S

DETAILS

Sigma Aldrich - 687022

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.