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

C17H18ClFO2S — CID 118329314

IUPAC1-tert-butyl-3-(2-chloro-5-methylsulfonylphenyl)-2-fluorobenzene
SMILESCC(C)(C)c1cccc(-c2cc(S(C)(=O)=O)ccc2Cl)c1F
InChIInChI=1S/C17H18ClFO2S/c1-17(2,3)14-7-5-6-12(16(14)19)13-10-11(22(4,20)21)8-9-15(13)18/h5-10H,1-4H3
InChIKeyYFTFEDNDUQLEFU-UHFFFAOYSA-N
MW340.85 g/mol
LogP4.85
Rot. Bonds2

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

1-tert-butyl-3-(2-chloro-5-methylsulfonylphenyl)-2-fluorobenzene (PubChem CID 118329314) has the molecular formula C17H18ClFO2S and a molecular weight of 340.85 g/mol. Its IUPAC name is 1-tert-butyl-3-(2-chloro-5-methylsulfonylphenyl)-2-fluorobenzene.

Molecular Properties

Compound Name1-tert-butyl-3-(2-chloro-5-methylsulfonylphenyl)-2-fluorobenzene
PubChem CID118329314
Molecular FormulaC17H18ClFO2S
Molecular Weight340.85 g/mol
Exact Mass340.07
IUPAC Name1-tert-butyl-3-(2-chloro-5-methylsulfonylphenyl)-2-fluorobenzene
SMILESCC(C)(C)c1cccc(-c2cc(S(C)(=O)=O)ccc2Cl)c1F
InChIInChI=1S/C17H18ClFO2S/c1-17(2,3)14-7-5-6-12(16(14)19)13-10-11(22(4,20)21)8-9-15(13)18/h5-10H,1-4H3
InChIKeyYFTFEDNDUQLEFU-UHFFFAOYSA-N
XLogP4.85
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-(4-Chlorophenylsulfonyl)-2-methylpropyl)-1,4-difluorobenzene
CID 9906160
2-(1-(4-Chlorophenylsulfonyl)cyclohexyl)-1,4-difluorobenzene
CID 9929326
5-(3-Chloro-4-fluoro-phenyl)-6-(4-methanesulfonyl-phenyl)-spiro[2.4]hept-5-ene
CID 10177578
1-{1-[(4-Chlorophenyl)sulfonyl]cyclohexyl}-2-fluorobenzene
CID 44400790
1-{1-[(4-Chlorophenyl)sulfonyl]cyclohexyl}-3-fluorobenzene
CID 44400933
trans-1-(3-Allyl-1-(2,5-difluorophenyl)cyclohexylsulfonyl)-4-chlorobenzene
CID 44413653
cis-1-(3-Allyl-1-(2,5-difluorophenyl)cyclohexylsulfonyl)-4-chlorobenzene
CID 44413711
2-[1-(4-Chloro-benzenesulfonyl)-ethyl]-1,4-difluoro-benzene
CID 44400904
1-[(E)-2-(4-chlorophenyl)sulfonylethenyl]-4-fluorobenzene
CID 9900832
4-Chlorophenyl 2-fluoro-3-methylbenzyl sulfone
CID 579257
1-chloro-2-[(E)-2-(4-fluorophenyl)sulfonylethenyl]benzene
CID 76314567
1-[(E)-2-(4-chlorophenyl)sulfonylethenyl]-3-(trifluoromethyl)benzene
CID 76321832

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(2-chloro-5-methylsulfonylphenyl)-2-fluorobenzene?
The IUPAC name of 1-tert-butyl-3-(2-chloro-5-methylsulfonylphenyl)-2-fluorobenzene (CID 118329314) is 1-tert-butyl-3-(2-chloro-5-methylsulfonylphenyl)-2-fluorobenzene.
What is the SMILES notation for 1-tert-butyl-3-(2-chloro-5-methylsulfonylphenyl)-2-fluorobenzene?
The canonical SMILES for 1-tert-butyl-3-(2-chloro-5-methylsulfonylphenyl)-2-fluorobenzene is CC(C)(C)c1cccc(-c2cc(S(C)(=O)=O)ccc2Cl)c1F.
What is the InChIKey of 1-tert-butyl-3-(2-chloro-5-methylsulfonylphenyl)-2-fluorobenzene?
The InChIKey is YFTFEDNDUQLEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFO2S/c1-17(2,3)14-7-5-6-12(16(14)19)13-10-11(22(4,20)21)8-9-15(13)18/h5-10H,1-4H3.
What are the key properties of 1-tert-butyl-3-(2-chloro-5-methylsulfonylphenyl)-2-fluorobenzene?
1-tert-butyl-3-(2-chloro-5-methylsulfonylphenyl)-2-fluorobenzene has a molecular weight of 340.85 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(2-chloro-5-methylsulfonylphenyl)-2-fluorobenzene is sourced from PubChem (CID 118329314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).