3-(benzenesulfonylmethyl)-4,4,4-trifluoro-2-methylbutan-2-ol

C12H15F3O3S — CID 14772860

IUPAC3-(benzenesulfonylmethyl)-4,4,4-trifluoro-2-methylbutan-2-ol
SMILESCC(C)(O)C(CS(=O)(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H15F3O3S/c1-11(2,16)10(12(13,14)15)8-19(17,18)9-6-4-3-5-7-9/h3-7,10,16H,8H2,1-2H3
InChIKeyWTBJQELXLAYZJT-UHFFFAOYSA-N
MW296.31 g/mol
LogP2.41
Rot. Bonds4

About 3-(benzenesulfonylmethyl)-4,4,4-trifluoro-2-methylbutan-2-ol

3-(benzenesulfonylmethyl)-4,4,4-trifluoro-2-methylbutan-2-ol (PubChem CID 14772860) has the molecular formula C12H15F3O3S and a molecular weight of 296.31 g/mol. Its IUPAC name is 3-(benzenesulfonylmethyl)-4,4,4-trifluoro-2-methylbutan-2-ol.

Molecular Properties

Compound Name3-(benzenesulfonylmethyl)-4,4,4-trifluoro-2-methylbutan-2-ol
PubChem CID14772860
Molecular FormulaC12H15F3O3S
Molecular Weight296.31 g/mol
Exact Mass296.07
IUPAC Name3-(benzenesulfonylmethyl)-4,4,4-trifluoro-2-methylbutan-2-ol
SMILESCC(C)(O)C(CS(=O)(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H15F3O3S/c1-11(2,16)10(12(13,14)15)8-19(17,18)9-6-4-3-5-7-9/h3-7,10,16H,8H2,1-2H3
InChIKeyWTBJQELXLAYZJT-UHFFFAOYSA-N
XLogP2.41
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3,3,3-Trifluoropropyl)sulfonyl]benzene
CID 66796132
2-Propanol, 1,1,1-trifluoro-3-(phenylsulfonyl)-
CID 10515074
1,1-Difluoro-3-methyl-1-(phenylsulfonyl)butan-2-ol
CID 14291993
1-(Benzenesulfonyl)-1,1-difluoro-3,3-dimethylbutan-2-ol
CID 14291994
Benzene, [(3,3,3-trifluoro-1-methylpropyl)sulfonyl]-
CID 21100326
(E)-4-(benzenesulfonyl)-1,1,1-trifluorobut-3-ene-2,2-diol
CID 11076887
4-Fluoro-2-methyl-3-phenylsulfanylbutan-2-ol
CID 13596561
((1,1-Difluoro-2,3-dimethylbutyl)sulfonyl)benzene
CID 163297663
((1,1-Difluoro-2,2,3-trimethylbutyl)sulfonyl)benzene
CID 163297701
((3-Ethyl-1,1-difluoro-2-methylpentyl)sulfonyl)benzene
CID 163297808
(E)-4-(benzenesulfonyl)-2-methylbut-3-en-2-ol
CID 12719706
(2,3-Dimethylbutyl)phenylsulfone
CID 13358225

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonylmethyl)-4,4,4-trifluoro-2-methylbutan-2-ol?
The IUPAC name of 3-(benzenesulfonylmethyl)-4,4,4-trifluoro-2-methylbutan-2-ol (CID 14772860) is 3-(benzenesulfonylmethyl)-4,4,4-trifluoro-2-methylbutan-2-ol.
What is the SMILES notation for 3-(benzenesulfonylmethyl)-4,4,4-trifluoro-2-methylbutan-2-ol?
The canonical SMILES for 3-(benzenesulfonylmethyl)-4,4,4-trifluoro-2-methylbutan-2-ol is CC(C)(O)C(CS(=O)(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of 3-(benzenesulfonylmethyl)-4,4,4-trifluoro-2-methylbutan-2-ol?
The InChIKey is WTBJQELXLAYZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O3S/c1-11(2,16)10(12(13,14)15)8-19(17,18)9-6-4-3-5-7-9/h3-7,10,16H,8H2,1-2H3.
What are the key properties of 3-(benzenesulfonylmethyl)-4,4,4-trifluoro-2-methylbutan-2-ol?
3-(benzenesulfonylmethyl)-4,4,4-trifluoro-2-methylbutan-2-ol has a molecular weight of 296.31 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonylmethyl)-4,4,4-trifluoro-2-methylbutan-2-ol is sourced from PubChem (CID 14772860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).