1-(benzenesulfonyl)-1,1-difluoro-3,3,5,5-tetramethylhexan-2-ol

C16H24F2O3S — CID 19804768

IUPAC1-(benzenesulfonyl)-1,1-difluoro-3,3,5,5-tetramethylhexan-2-ol
SMILESCC(C)(C)CC(C)(C)C(O)C(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H24F2O3S/c1-14(2,3)11-15(4,5)13(19)16(17,18)22(20,21)12-9-7-6-8-10-12/h6-10,13,19H,11H2,1-5H3
InChIKeyHBFNPEVQTADKPL-UHFFFAOYSA-N
MW334.43 g/mol
LogP3.88
Rot. Bonds5

About 1-(benzenesulfonyl)-1,1-difluoro-3,3,5,5-tetramethylhexan-2-ol

1-(benzenesulfonyl)-1,1-difluoro-3,3,5,5-tetramethylhexan-2-ol (PubChem CID 19804768) has the molecular formula C16H24F2O3S and a molecular weight of 334.43 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-1,1-difluoro-3,3,5,5-tetramethylhexan-2-ol.

Molecular Properties

Compound Name1-(benzenesulfonyl)-1,1-difluoro-3,3,5,5-tetramethylhexan-2-ol
PubChem CID19804768
Molecular FormulaC16H24F2O3S
Molecular Weight334.43 g/mol
Exact Mass334.14
IUPAC Name1-(benzenesulfonyl)-1,1-difluoro-3,3,5,5-tetramethylhexan-2-ol
SMILESCC(C)(C)CC(C)(C)C(O)C(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H24F2O3S/c1-14(2,3)11-15(4,5)13(19)16(17,18)22(20,21)12-9-7-6-8-10-12/h6-10,13,19H,11H2,1-5H3
InChIKeyHBFNPEVQTADKPL-UHFFFAOYSA-N
XLogP3.88
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.43
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;trifluoromethylsulfonylbenzene
CID 144556552
(3R)-1-(benzenesulfonyl)-1,1-difluoro-3-methylheptan-2-ol
CID 122598739
2-(benzenesulfonyl)-1-(2-chlorophenyl)-2,2-difluoroethanol
CID 19804798
2-(benzenesulfonyl)-1-cyclohexyl-2,2-difluoroethanol
CID 19804783
tert-butyl (2R,5S)-5-[(1S)-2-(benzenesulfonyl)-2,2-difluoro-1-hydroxyethyl]-2-ethylpiperazine-1-carboxylate
CID 174154388
benzene;tribromomethylsulfonylbenzene
CID 70302042
(2R)-2-(benzenesulfonyl)-2-phenylpropanoic acid
CID 134877867
2-(benzenesulfonyl)-2-chloro-2-fluoro-1-phenylethanol
CID 10639033
2-(benzenesulfonyl)-2,2-difluoro-1-(2-phenoxyphenyl)ethanol
CID 19804790
(benzenesulfonyl-fluoro-iodomethyl)sulfonylbenzene
CID 132518084
[[(2S)-1-(benzenesulfonyl)-1,1,5,5,5-pentafluoropentan-2-yl]amino]-tert-butyl-oxidosulfanium
CID 174220145
[[1-(benzenesulfonyl)-1,1,5,5,5-pentafluoropentan-2-yl]amino]-tert-butyl-oxidosulfanium
CID 174220146

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-1,1-difluoro-3,3,5,5-tetramethylhexan-2-ol?
The IUPAC name of 1-(benzenesulfonyl)-1,1-difluoro-3,3,5,5-tetramethylhexan-2-ol (CID 19804768) is 1-(benzenesulfonyl)-1,1-difluoro-3,3,5,5-tetramethylhexan-2-ol.
What is the SMILES notation for 1-(benzenesulfonyl)-1,1-difluoro-3,3,5,5-tetramethylhexan-2-ol?
The canonical SMILES for 1-(benzenesulfonyl)-1,1-difluoro-3,3,5,5-tetramethylhexan-2-ol is CC(C)(C)CC(C)(C)C(O)C(F)(F)S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-1,1-difluoro-3,3,5,5-tetramethylhexan-2-ol?
The InChIKey is HBFNPEVQTADKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2O3S/c1-14(2,3)11-15(4,5)13(19)16(17,18)22(20,21)12-9-7-6-8-10-12/h6-10,13,19H,11H2,1-5H3.
What are the key properties of 1-(benzenesulfonyl)-1,1-difluoro-3,3,5,5-tetramethylhexan-2-ol?
1-(benzenesulfonyl)-1,1-difluoro-3,3,5,5-tetramethylhexan-2-ol has a molecular weight of 334.43 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-1,1-difluoro-3,3,5,5-tetramethylhexan-2-ol is sourced from PubChem (CID 19804768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).