1-[(4-chlorophenyl)sulfonylmethyl]-2-fluoro-3-methylbenzene

C14H12ClFO2S — CID 579257

IUPAC1-[(4-chlorophenyl)sulfonylmethyl]-2-fluoro-3-methylbenzene
SMILESCc1cccc(CS(=O)(=O)c2ccc(Cl)cc2)c1F
InChIInChI=1S/C14H12ClFO2S/c1-10-3-2-4-11(14(10)16)9-19(17,18)13-7-5-12(15)6-8-13/h2-8H,9H2,1H3
InChIKeyNLYMFNIJWHZOLM-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.76
Rot. Bonds3

About 1-[(4-chlorophenyl)sulfonylmethyl]-2-fluoro-3-methylbenzene

1-[(4-chlorophenyl)sulfonylmethyl]-2-fluoro-3-methylbenzene (PubChem CID 579257) has the molecular formula C14H12ClFO2S and a molecular weight of 298.77 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)sulfonylmethyl]-2-fluoro-3-methylbenzene.

Molecular Properties

Compound Name1-[(4-chlorophenyl)sulfonylmethyl]-2-fluoro-3-methylbenzene
PubChem CID579257
Molecular FormulaC14H12ClFO2S
Molecular Weight298.77 g/mol
Exact Mass298.02
IUPAC Name1-[(4-chlorophenyl)sulfonylmethyl]-2-fluoro-3-methylbenzene
SMILESCc1cccc(CS(=O)(=O)c2ccc(Cl)cc2)c1F
InChIInChI=1S/C14H12ClFO2S/c1-10-3-2-4-11(14(10)16)9-19(17,18)13-7-5-12(15)6-8-13/h2-8H,9H2,1H3
InChIKeyNLYMFNIJWHZOLM-UHFFFAOYSA-N
XLogP3.76
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(3-Chloro-4-fluorophenyl)cyclopenten-1-yl]-4-(methylsulfonyl)benzene
CID 10784091
3-((4-Chlorophenylsulfonyl)methyl)benzonitrile
CID 2819005
p-Chlorobenzyl-p-chlorophenyl sulfone
CID 96162
1-Chloro-4-(1-phenyl-cyclohexanesulfonyl)-benzene
CID 44400752
1-(Benzenesulfinylmethyl)-4-chlorobenzene
CID 228204
2-(1-(4-Chlorophenylsulfonyl)-2-methylpropyl)-1,4-difluorobenzene
CID 9906160
2-(1-(4-Chlorophenylsulfonyl)cyclohexyl)-1,4-difluorobenzene
CID 9929326
Rac-1-chloro-2-(4-(2-fluoropropan-2-yl)phenylsulfonyl)benzene
CID 11565865
1-{1-[(4-Chlorophenyl)sulfonyl]cyclohexyl}-2-fluorobenzene
CID 44400790
4-Chlorophenyl 4-fluorophenyl sulfone
CID 786373
2,4-Dichloro-1-[(4-chlorophenyl)sulfonylmethyl]benzene
CID 237765
1-{1-[(4-Chlorophenyl)sulfonyl]cyclohexyl}-3-fluorobenzene
CID 44400933

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)sulfonylmethyl]-2-fluoro-3-methylbenzene?
The IUPAC name of 1-[(4-chlorophenyl)sulfonylmethyl]-2-fluoro-3-methylbenzene (CID 579257) is 1-[(4-chlorophenyl)sulfonylmethyl]-2-fluoro-3-methylbenzene.
What is the SMILES notation for 1-[(4-chlorophenyl)sulfonylmethyl]-2-fluoro-3-methylbenzene?
The canonical SMILES for 1-[(4-chlorophenyl)sulfonylmethyl]-2-fluoro-3-methylbenzene is Cc1cccc(CS(=O)(=O)c2ccc(Cl)cc2)c1F.
What is the InChIKey of 1-[(4-chlorophenyl)sulfonylmethyl]-2-fluoro-3-methylbenzene?
The InChIKey is NLYMFNIJWHZOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFO2S/c1-10-3-2-4-11(14(10)16)9-19(17,18)13-7-5-12(15)6-8-13/h2-8H,9H2,1H3.
What are the key properties of 1-[(4-chlorophenyl)sulfonylmethyl]-2-fluoro-3-methylbenzene?
1-[(4-chlorophenyl)sulfonylmethyl]-2-fluoro-3-methylbenzene has a molecular weight of 298.77 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)sulfonylmethyl]-2-fluoro-3-methylbenzene is sourced from PubChem (CID 579257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).