1-(3-chloro-4-fluorophenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene

C19H12ClF3O2S — CID 10786954

IUPAC1-(3-chloro-4-fluorophenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene
SMILESCS(=O)(=O)c1ccc(-c2cc(F)c(F)cc2-c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C19H12ClF3O2S/c1-26(24,25)13-5-2-11(3-6-13)14-9-18(22)19(23)10-15(14)12-4-7-17(21)16(20)8-12/h2-10H,1H3
InChIKeyFPZPYMHOAMRFET-UHFFFAOYSA-N
MW396.82 g/mol
LogP5.49
Rot. Bonds3

About 1-(3-chloro-4-fluorophenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene

1-(3-chloro-4-fluorophenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene (PubChem CID 10786954) has the molecular formula C19H12ClF3O2S and a molecular weight of 396.82 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene
PubChem CID10786954
Molecular FormulaC19H12ClF3O2S
Molecular Weight396.82 g/mol
Exact Mass396.02
IUPAC Name1-(3-chloro-4-fluorophenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene
SMILESCS(=O)(=O)c1ccc(-c2cc(F)c(F)cc2-c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C19H12ClF3O2S/c1-26(24,25)13-5-2-11(3-6-13)14-9-18(22)19(23)10-15(14)12-4-7-17(21)16(20)8-12/h2-10H,1H3
InChIKeyFPZPYMHOAMRFET-UHFFFAOYSA-N
XLogP5.49
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.82
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene (CID 10786954) is 1-(3-chloro-4-fluorophenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene is CS(=O)(=O)c1ccc(-c2cc(F)c(F)cc2-c2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene?
The InChIKey is FPZPYMHOAMRFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3O2S/c1-26(24,25)13-5-2-11(3-6-13)14-9-18(22)19(23)10-15(14)12-4-7-17(21)16(20)8-12/h2-10H,1H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene?
1-(3-chloro-4-fluorophenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene has a molecular weight of 396.82 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene is sourced from PubChem (CID 10786954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).