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

C18H20ClFO2S — CID 154714005

IUPAC1-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]-4-chlorobenzene
SMILESCC(C)(C)c1ccc(S(=O)(=O)CC(F)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H20ClFO2S/c1-18(2,3)14-6-10-16(11-7-14)23(21,22)12-17(20)13-4-8-15(19)9-5-13/h4-11,17H,12H2,1-3H3
InChIKeyNCUKZTINLVHGCV-UHFFFAOYSA-N
MW354.87 g/mol
LogP5.12
Rot. Bonds4

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

1-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]-4-chlorobenzene (PubChem CID 154714005) has the molecular formula C18H20ClFO2S and a molecular weight of 354.87 g/mol. Its IUPAC name is 1-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]-4-chlorobenzene.

Molecular Properties

Compound Name1-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]-4-chlorobenzene
PubChem CID154714005
Molecular FormulaC18H20ClFO2S
Molecular Weight354.87 g/mol
Exact Mass354.09
IUPAC Name1-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]-4-chlorobenzene
SMILESCC(C)(C)c1ccc(S(=O)(=O)CC(F)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H20ClFO2S/c1-18(2,3)14-6-10-16(11-7-14)23(21,22)12-17(20)13-4-8-15(19)9-5-13/h4-11,17H,12H2,1-3H3
InChIKeyNCUKZTINLVHGCV-UHFFFAOYSA-N
XLogP5.12
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.87
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-(4-Chloro-phenyl)-6-(4-methanesulfonyl-phenyl)-spiro[2.4]hept-5-ene
CID 10760894
1-Chloro-4-[2-(4-methylsulfonylphenyl)-1-cyclopentenyl]benzene
CID 9927594
1-(4-Chlorophenyl)-2-[4-(methylsulfonyl)phenyl]benzene
CID 10641092
1-[2-(3-Chloro-4-fluorophenyl)cyclopenten-1-yl]-4-(methylsulfonyl)benzene
CID 10784091
1-(3-Chloro-4-fluorophenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene
CID 10786954
p-Chlorobenzyl-p-chlorophenyl sulfone
CID 96162
1-Chloro-4-(1-phenyl-cyclohexanesulfonyl)-benzene
CID 44400752
2-(1-(4-Chlorophenylsulfonyl)-2-methylpropyl)-1,4-difluorobenzene
CID 9906160
2-(1-(4-Chlorophenylsulfonyl)cyclohexyl)-1,4-difluorobenzene
CID 9929326
1-[4,4-Dimethyl-2-(4-methylsulfonylphenyl)-1-cyclopentenyl]-4-chlorobenzene
CID 10155469
5-(3-Chloro-4-fluoro-phenyl)-6-(4-methanesulfonyl-phenyl)-spiro[2.4]hept-5-ene
CID 10177578
2,4-Dichloro-1-[2-(4-methanesulfonyl-phenyl)-cyclopent-1-enyl]-benzene
CID 10292387

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]-4-chlorobenzene?
The IUPAC name of 1-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]-4-chlorobenzene (CID 154714005) is 1-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]-4-chlorobenzene.
What is the SMILES notation for 1-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]-4-chlorobenzene?
The canonical SMILES for 1-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]-4-chlorobenzene is CC(C)(C)c1ccc(S(=O)(=O)CC(F)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]-4-chlorobenzene?
The InChIKey is NCUKZTINLVHGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFO2S/c1-18(2,3)14-6-10-16(11-7-14)23(21,22)12-17(20)13-4-8-15(19)9-5-13/h4-11,17H,12H2,1-3H3.
What are the key properties of 1-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]-4-chlorobenzene?
1-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]-4-chlorobenzene has a molecular weight of 354.87 g/mol, XLogP of 5.12, 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-chlorobenzene is sourced from PubChem (CID 154714005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).