(3S)-4,4,4-trifluoro-1-(4-methylbenzenesulfonate)-1,3-Butanediol

Base Information

• Chemical Name: (3S)-4,4,4-trifluoro-1-(4-methylbenzenesulfonate)-1,3-Butanediol
• CAS No.: 176640-87-2
• Molecular Formula: C11H13 F3 O4 S
• Molecular Weight: 298.28
• DSSTox Substance ID: DTXSID70595357
• Wikidata: Q82490354
• Mol file: 176640-87-2.mol

Synonyms:176640-87-2;(3S)-4,4,4-trifluoro-1-(4-methylbenzenesulfonate)-1,3-Butanediol;(3S)- 4,4,4-Trifluoro-1-(4-methylbenzenesulfonate)-1,3-Butanediol;[(3S)-4,4,4-trifluoro-3-hydroxybutyl] 4-methylbenzenesulfonate;OJNYFPDUUFJQBL-JTQLQIEISA-N;(S)-4,4,4-Trifluoro-3-hydroxybutyl 4-methylbenzenesulfonate;SCHEMBL7634789;DTXSID70595357;(S)-4,4,4-Trifluoro-3-hydroxybutyl4-methylbenzenesulfonate;(3S)-4,4,4-Trifluoro-3-hydroxybutyl 4-methylbenzene-1-sulfonate;(2S)-1,1,1-TRIFLUORO-4-[(4-METHYLBENZENESULFONYL)OXY]BUTAN-2-OL

Chemical Property of (3S)-4,4,4-trifluoro-1-(4-methylbenzenesulfonate)-1,3-Butanediol

Chemical Property:

• PSA: 71.98000
• LogP: 3.09440
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 298.04866455
• Heavy Atom Count: 19
• Complexity: 366

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)OCCC(C(F)(F)F)O
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)OCC[C@@H](C(F)(F)F)O

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