[2,2,2-trifluoro-1-(2,2,2-trifluoro-1-phenylethyl)sulfonylethyl]benzene

C16H12F6O2S — CID 87624100

IUPAC[2,2,2-trifluoro-1-(2,2,2-trifluoro-1-phenylethyl)sulfonylethyl]benzene
SMILESO=S(=O)(C(c1ccccc1)C(F)(F)F)C(c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H12F6O2S/c17-15(18,19)13(11-7-3-1-4-8-11)25(23,24)14(16(20,21)22)12-9-5-2-6-10-12/h1-10,13-14H
InChIKeyDQDXNUFLUSZHNH-UHFFFAOYSA-N
MW382.33 g/mol
LogP5.01
Rot. Bonds4

About [2,2,2-trifluoro-1-(2,2,2-trifluoro-1-phenylethyl)sulfonylethyl]benzene

[2,2,2-trifluoro-1-(2,2,2-trifluoro-1-phenylethyl)sulfonylethyl]benzene (PubChem CID 87624100) has the molecular formula C16H12F6O2S and a molecular weight of 382.33 g/mol. Its IUPAC name is [2,2,2-trifluoro-1-(2,2,2-trifluoro-1-phenylethyl)sulfonylethyl]benzene.

Molecular Properties

Compound Name[2,2,2-trifluoro-1-(2,2,2-trifluoro-1-phenylethyl)sulfonylethyl]benzene
PubChem CID87624100
Molecular FormulaC16H12F6O2S
Molecular Weight382.33 g/mol
Exact Mass382.05
IUPAC Name[2,2,2-trifluoro-1-(2,2,2-trifluoro-1-phenylethyl)sulfonylethyl]benzene
SMILESO=S(=O)(C(c1ccccc1)C(F)(F)F)C(c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H12F6O2S/c17-15(18,19)13(11-7-3-1-4-8-11)25(23,24)14(16(20,21)22)12-9-5-2-6-10-12/h1-10,13-14H
InChIKeyDQDXNUFLUSZHNH-UHFFFAOYSA-N
XLogP5.01
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.33
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,2,2-trifluoro-1-phenylethanesulfonyl chloride
CID 75480361
(1-butan-2-ylsulfonyl-2,2,2-trifluoroethyl)benzene
CID 155261822
1-chloropentane;2,2,2-trifluoro-1-phenylethanesulfonamide
CID 174529281
2,2,2-trifluoro-1-phenylethanesulfinic acid
CID 18758760
lithium bis[(1R)-2,2,2-trifluoro-1-phenylethyl]azanide
CID 10783246
N-[(1R,2R)-1,2-diphenyl-2-(trifluoromethylsulfonylamino)ethyl]-1,1,1-trifluoromethanesulfonamide
CID 139189977
[fluoro(phenyl)methyl] trifluoromethanesulfonate
CID 175221512
1-[4-(difluoromethyl)phenyl]-2,2,2-trifluoroethanesulfonamide
CID 114827661
(1S)-2,2,2-trifluoro-1-phenylethanol
CID 1472401
[2,2,2-trifluoro-1-[(2,2,2-trifluoro-1-phenylethyl)disulfanyl]ethyl]benzene
CID 87395702
phenyl(trifluoromethylsulfonyl)methanesulfinic acid
CID 89343182
azane;[bromo(phenyl)methyl] trifluoromethanesulfonate
CID 175388177

Frequently Asked Questions

What is the IUPAC name of [2,2,2-trifluoro-1-(2,2,2-trifluoro-1-phenylethyl)sulfonylethyl]benzene?
The IUPAC name of [2,2,2-trifluoro-1-(2,2,2-trifluoro-1-phenylethyl)sulfonylethyl]benzene (CID 87624100) is [2,2,2-trifluoro-1-(2,2,2-trifluoro-1-phenylethyl)sulfonylethyl]benzene.
What is the SMILES notation for [2,2,2-trifluoro-1-(2,2,2-trifluoro-1-phenylethyl)sulfonylethyl]benzene?
The canonical SMILES for [2,2,2-trifluoro-1-(2,2,2-trifluoro-1-phenylethyl)sulfonylethyl]benzene is O=S(=O)(C(c1ccccc1)C(F)(F)F)C(c1ccccc1)C(F)(F)F.
What is the InChIKey of [2,2,2-trifluoro-1-(2,2,2-trifluoro-1-phenylethyl)sulfonylethyl]benzene?
The InChIKey is DQDXNUFLUSZHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F6O2S/c17-15(18,19)13(11-7-3-1-4-8-11)25(23,24)14(16(20,21)22)12-9-5-2-6-10-12/h1-10,13-14H.
What are the key properties of [2,2,2-trifluoro-1-(2,2,2-trifluoro-1-phenylethyl)sulfonylethyl]benzene?
[2,2,2-trifluoro-1-(2,2,2-trifluoro-1-phenylethyl)sulfonylethyl]benzene has a molecular weight of 382.33 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,2-trifluoro-1-(2,2,2-trifluoro-1-phenylethyl)sulfonylethyl]benzene is sourced from PubChem (CID 87624100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).