1-tert-butyl-3-(2-chloro-5-methylsulfinylphenyl)-2-fluorobenzene

C17H18ClFOS — CID 118330064

IUPAC1-tert-butyl-3-(2-chloro-5-methylsulfinylphenyl)-2-fluorobenzene
SMILESCS(=O)c1ccc(Cl)c(-c2cccc(C(C)(C)C)c2F)c1
InChIInChI=1S/C17H18ClFOS/c1-17(2,3)14-7-5-6-12(16(14)19)13-10-11(21(4)20)8-9-15(13)18/h5-10H,1-4H3
InChIKeyWLUWTSHZQDULHH-UHFFFAOYSA-N
MW324.85 g/mol
LogP5.18
Rot. Bonds2

About 1-tert-butyl-3-(2-chloro-5-methylsulfinylphenyl)-2-fluorobenzene

1-tert-butyl-3-(2-chloro-5-methylsulfinylphenyl)-2-fluorobenzene (PubChem CID 118330064) has the molecular formula C17H18ClFOS and a molecular weight of 324.85 g/mol. Its IUPAC name is 1-tert-butyl-3-(2-chloro-5-methylsulfinylphenyl)-2-fluorobenzene.

Molecular Properties

Compound Name1-tert-butyl-3-(2-chloro-5-methylsulfinylphenyl)-2-fluorobenzene
PubChem CID118330064
Molecular FormulaC17H18ClFOS
Molecular Weight324.85 g/mol
Exact Mass324.08
IUPAC Name1-tert-butyl-3-(2-chloro-5-methylsulfinylphenyl)-2-fluorobenzene
SMILESCS(=O)c1ccc(Cl)c(-c2cccc(C(C)(C)C)c2F)c1
InChIInChI=1S/C17H18ClFOS/c1-17(2,3)14-7-5-6-12(16(14)19)13-10-11(21(4)20)8-9-15(13)18/h5-10H,1-4H3
InChIKeyWLUWTSHZQDULHH-UHFFFAOYSA-N
XLogP5.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.85
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-Chlorophenyl 2-fluoro-3-methylbenzyl sulfone
CID 579257
1-Chloro-4-(2-fluoro-2-phenylpentyl)sulfonylbenzene
CID 177853009
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CID 177853010
1-Chloro-4-(2-fluoro-2-phenyldodecyl)sulfonylbenzene
CID 177853011
6-(4-Chloro-3-methylphenyl)-5-[4-(fluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene
CID 20088296
2-Chloro-4-fluoro-1-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
CID 22917729
2-[1-(4-Chlorophenyl)sulfonyl-3-(3-methylphenyl)propyl]-1,4-difluorobenzene
CID 23028715
2-[1-(4-Chlorophenyl)sulfonylhexyl]-1,4-difluorobenzene
CID 23028718
2-[1-(4-Chlorophenyl)sulfonylheptyl]-1,4-difluorobenzene
CID 23028805
2-[1-(4-Chlorophenyl)sulfonyloctyl]-1,4-difluorobenzene
CID 23028834
1-Fluoro-1-phenylsulfonyl-3-methyl-3-(4-chlorophenyl)-1-butene
CID 53860513
2-[4-(4-Chlorophenyl)sulfonylnona-1,8-dien-4-yl]-1,4-difluorobenzene
CID 57849284

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(2-chloro-5-methylsulfinylphenyl)-2-fluorobenzene?
The IUPAC name of 1-tert-butyl-3-(2-chloro-5-methylsulfinylphenyl)-2-fluorobenzene (CID 118330064) is 1-tert-butyl-3-(2-chloro-5-methylsulfinylphenyl)-2-fluorobenzene.
What is the SMILES notation for 1-tert-butyl-3-(2-chloro-5-methylsulfinylphenyl)-2-fluorobenzene?
The canonical SMILES for 1-tert-butyl-3-(2-chloro-5-methylsulfinylphenyl)-2-fluorobenzene is CS(=O)c1ccc(Cl)c(-c2cccc(C(C)(C)C)c2F)c1.
What is the InChIKey of 1-tert-butyl-3-(2-chloro-5-methylsulfinylphenyl)-2-fluorobenzene?
The InChIKey is WLUWTSHZQDULHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFOS/c1-17(2,3)14-7-5-6-12(16(14)19)13-10-11(21(4)20)8-9-15(13)18/h5-10H,1-4H3.
What are the key properties of 1-tert-butyl-3-(2-chloro-5-methylsulfinylphenyl)-2-fluorobenzene?
1-tert-butyl-3-(2-chloro-5-methylsulfinylphenyl)-2-fluorobenzene has a molecular weight of 324.85 g/mol, XLogP of 5.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(2-chloro-5-methylsulfinylphenyl)-2-fluorobenzene is sourced from PubChem (CID 118330064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).