1-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]-4-(trifluoromethyl)benzene

C19H20F4O2S — CID 154714008

IUPAC1-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]-4-(trifluoromethyl)benzene
SMILESCC(C)(C)c1ccc(S(=O)(=O)CC(F)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C19H20F4O2S/c1-18(2,3)14-8-10-16(11-9-14)26(24,25)12-17(20)13-4-6-15(7-5-13)19(21,22)23/h4-11,17H,12H2,1-3H3
InChIKeyYGIQPHJXROFDOC-UHFFFAOYSA-N
MW388.43 g/mol
LogP5.49
Rot. Bonds4

About 1-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]-4-(trifluoromethyl)benzene

1-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]-4-(trifluoromethyl)benzene (PubChem CID 154714008) has the molecular formula C19H20F4O2S and a molecular weight of 388.43 g/mol. Its IUPAC name is 1-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]-4-(trifluoromethyl)benzene
PubChem CID154714008
Molecular FormulaC19H20F4O2S
Molecular Weight388.43 g/mol
Exact Mass388.11
IUPAC Name1-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]-4-(trifluoromethyl)benzene
SMILESCC(C)(C)c1ccc(S(=O)(=O)CC(F)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C19H20F4O2S/c1-18(2,3)14-8-10-16(11-9-14)26(24,25)12-17(20)13-4-6-15(7-5-13)19(21,22)23/h4-11,17H,12H2,1-3H3
InChIKeyYGIQPHJXROFDOC-UHFFFAOYSA-N
XLogP5.49
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.43
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

SC-57666
CID 443373
Etarotene
CID 6435463
1-Tert-butyl-4-(ethenesulfonyl)benzene
CID 879322
5-(4-Fluorophenyl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
CID 9851770
1-[2-(4-Methylsulfonylphenyl)-1-cyclopentenyl]-4-trifluoromethylbenzene
CID 9947309
1-Methyl-4-[2-(4-methylsulfonylphenyl)-1-cyclopentenyl]benzene
CID 10403254
(4-Methylphenyl){3-[(4-methylphenyl)sulfonyl]propyl}dioxo-lambda~6~-sulfane
CID 1483198
1-[2-(4-Fluorophenyl)-4,4-dimethyl-1-cyclopentenyl]-4-methylsulfonylbenzene
CID 9841079
1-Methylsulfanyl-4-[2-(4-methylsulfonylphenyl)-1-cyclopentenyl]benzene
CID 9924251
5-(4-Fluorophenyl)-6-[4-(methylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene
CID 9927912
4-[2-(4-Fluoro-2-methylphenyl)cyclopent-1-en-1-yl]phenyl methyl sulfone
CID 9945403
1-Fluoro-4-[2-(4-methylsulfonylphenyl)-4,4-di(trifluoromethyl)-1-cyclopentenyl]benzene
CID 10095369

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]-4-(trifluoromethyl)benzene?
The IUPAC name of 1-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]-4-(trifluoromethyl)benzene (CID 154714008) is 1-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]-4-(trifluoromethyl)benzene is CC(C)(C)c1ccc(S(=O)(=O)CC(F)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]-4-(trifluoromethyl)benzene?
The InChIKey is YGIQPHJXROFDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F4O2S/c1-18(2,3)14-8-10-16(11-9-14)26(24,25)12-17(20)13-4-6-15(7-5-13)19(21,22)23/h4-11,17H,12H2,1-3H3.
What are the key properties of 1-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]-4-(trifluoromethyl)benzene?
1-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]-4-(trifluoromethyl)benzene has a molecular weight of 388.43 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]-4-(trifluoromethyl)benzene is sourced from PubChem (CID 154714008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).