1-(2-chloro-5-methylsulfonylphenyl)-2-fluoro-3-methylbenzene

C14H12ClFO2S — CID 118330518

IUPAC1-(2-chloro-5-methylsulfonylphenyl)-2-fluoro-3-methylbenzene
SMILESCc1cccc(-c2cc(S(C)(=O)=O)ccc2Cl)c1F
InChIInChI=1S/C14H12ClFO2S/c1-9-4-3-5-11(14(9)16)12-8-10(19(2,17)18)6-7-13(12)15/h3-8H,1-2H3
InChIKeyYJAISAOBNFXRNK-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.86
Rot. Bonds2

About 1-(2-chloro-5-methylsulfonylphenyl)-2-fluoro-3-methylbenzene

1-(2-chloro-5-methylsulfonylphenyl)-2-fluoro-3-methylbenzene (PubChem CID 118330518) has the molecular formula C14H12ClFO2S and a molecular weight of 298.77 g/mol. Its IUPAC name is 1-(2-chloro-5-methylsulfonylphenyl)-2-fluoro-3-methylbenzene.

Molecular Properties

Compound Name1-(2-chloro-5-methylsulfonylphenyl)-2-fluoro-3-methylbenzene
PubChem CID118330518
Molecular FormulaC14H12ClFO2S
Molecular Weight298.77 g/mol
Exact Mass298.02
IUPAC Name1-(2-chloro-5-methylsulfonylphenyl)-2-fluoro-3-methylbenzene
SMILESCc1cccc(-c2cc(S(C)(=O)=O)ccc2Cl)c1F
InChIInChI=1S/C14H12ClFO2S/c1-9-4-3-5-11(14(9)16)12-8-10(19(2,17)18)6-7-13(12)15/h3-8H,1-2H3
InChIKeyYJAISAOBNFXRNK-UHFFFAOYSA-N
XLogP3.86
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-methylsulfonylphenyl)-2-fluoro-3-methylbenzene?
The IUPAC name of 1-(2-chloro-5-methylsulfonylphenyl)-2-fluoro-3-methylbenzene (CID 118330518) is 1-(2-chloro-5-methylsulfonylphenyl)-2-fluoro-3-methylbenzene.
What is the SMILES notation for 1-(2-chloro-5-methylsulfonylphenyl)-2-fluoro-3-methylbenzene?
The canonical SMILES for 1-(2-chloro-5-methylsulfonylphenyl)-2-fluoro-3-methylbenzene is Cc1cccc(-c2cc(S(C)(=O)=O)ccc2Cl)c1F.
What is the InChIKey of 1-(2-chloro-5-methylsulfonylphenyl)-2-fluoro-3-methylbenzene?
The InChIKey is YJAISAOBNFXRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFO2S/c1-9-4-3-5-11(14(9)16)12-8-10(19(2,17)18)6-7-13(12)15/h3-8H,1-2H3.
What are the key properties of 1-(2-chloro-5-methylsulfonylphenyl)-2-fluoro-3-methylbenzene?
1-(2-chloro-5-methylsulfonylphenyl)-2-fluoro-3-methylbenzene has a molecular weight of 298.77 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-methylsulfonylphenyl)-2-fluoro-3-methylbenzene is sourced from PubChem (CID 118330518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).