1,2-difluoro-4-(4-fluoro-3-methylphenyl)-5-(4-methylsulfonylphenyl)benzene

C20H15F3O2S — CID 10809519

IUPAC1,2-difluoro-4-(4-fluoro-3-methylphenyl)-5-(4-methylsulfonylphenyl)benzene
SMILESCc1cc(-c2cc(F)c(F)cc2-c2ccc(S(C)(=O)=O)cc2)ccc1F
InChIInChI=1S/C20H15F3O2S/c1-12-9-14(5-8-18(12)21)17-11-20(23)19(22)10-16(17)13-3-6-15(7-4-13)26(2,24)25/h3-11H,1-2H3
InChIKeyIRTNTZQNMIEGDE-UHFFFAOYSA-N
MW376.40 g/mol
LogP5.15
Rot. Bonds3

About 1,2-difluoro-4-(4-fluoro-3-methylphenyl)-5-(4-methylsulfonylphenyl)benzene

1,2-difluoro-4-(4-fluoro-3-methylphenyl)-5-(4-methylsulfonylphenyl)benzene (PubChem CID 10809519) has the molecular formula C20H15F3O2S and a molecular weight of 376.40 g/mol. Its IUPAC name is 1,2-difluoro-4-(4-fluoro-3-methylphenyl)-5-(4-methylsulfonylphenyl)benzene.

Molecular Properties

Compound Name1,2-difluoro-4-(4-fluoro-3-methylphenyl)-5-(4-methylsulfonylphenyl)benzene
PubChem CID10809519
Molecular FormulaC20H15F3O2S
Molecular Weight376.40 g/mol
Exact Mass376.07
IUPAC Name1,2-difluoro-4-(4-fluoro-3-methylphenyl)-5-(4-methylsulfonylphenyl)benzene
SMILESCc1cc(-c2cc(F)c(F)cc2-c2ccc(S(C)(=O)=O)cc2)ccc1F
InChIInChI=1S/C20H15F3O2S/c1-12-9-14(5-8-18(12)21)17-11-20(23)19(22)10-16(17)13-3-6-15(7-4-13)26(2,24)25/h3-11H,1-2H3
InChIKeyIRTNTZQNMIEGDE-UHFFFAOYSA-N
XLogP5.15
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.40
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-4-(4-fluoro-3-methylphenyl)-5-(4-methylsulfonylphenyl)benzene?
The IUPAC name of 1,2-difluoro-4-(4-fluoro-3-methylphenyl)-5-(4-methylsulfonylphenyl)benzene (CID 10809519) is 1,2-difluoro-4-(4-fluoro-3-methylphenyl)-5-(4-methylsulfonylphenyl)benzene.
What is the SMILES notation for 1,2-difluoro-4-(4-fluoro-3-methylphenyl)-5-(4-methylsulfonylphenyl)benzene?
The canonical SMILES for 1,2-difluoro-4-(4-fluoro-3-methylphenyl)-5-(4-methylsulfonylphenyl)benzene is Cc1cc(-c2cc(F)c(F)cc2-c2ccc(S(C)(=O)=O)cc2)ccc1F.
What is the InChIKey of 1,2-difluoro-4-(4-fluoro-3-methylphenyl)-5-(4-methylsulfonylphenyl)benzene?
The InChIKey is IRTNTZQNMIEGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3O2S/c1-12-9-14(5-8-18(12)21)17-11-20(23)19(22)10-16(17)13-3-6-15(7-4-13)26(2,24)25/h3-11H,1-2H3.
What are the key properties of 1,2-difluoro-4-(4-fluoro-3-methylphenyl)-5-(4-methylsulfonylphenyl)benzene?
1,2-difluoro-4-(4-fluoro-3-methylphenyl)-5-(4-methylsulfonylphenyl)benzene has a molecular weight of 376.40 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-4-(4-fluoro-3-methylphenyl)-5-(4-methylsulfonylphenyl)benzene is sourced from PubChem (CID 10809519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).