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

C20H16F2O2S — CID 23451201

IUPAC1,2-difluoro-4-(3-methylphenyl)-5-(4-methylsulfonylphenyl)benzene
SMILESCc1cccc(-c2cc(F)c(F)cc2-c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C20H16F2O2S/c1-13-4-3-5-15(10-13)18-12-20(22)19(21)11-17(18)14-6-8-16(9-7-14)25(2,23)24/h3-12H,1-2H3
InChIKeyBGBNVYXABJWJGU-UHFFFAOYSA-N
MW358.41 g/mol
LogP5.01
Rot. Bonds3

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

1,2-difluoro-4-(3-methylphenyl)-5-(4-methylsulfonylphenyl)benzene (PubChem CID 23451201) has the molecular formula C20H16F2O2S and a molecular weight of 358.41 g/mol. Its IUPAC name is 1,2-difluoro-4-(3-methylphenyl)-5-(4-methylsulfonylphenyl)benzene.

Molecular Properties

Compound Name1,2-difluoro-4-(3-methylphenyl)-5-(4-methylsulfonylphenyl)benzene
PubChem CID23451201
Molecular FormulaC20H16F2O2S
Molecular Weight358.41 g/mol
Exact Mass358.08
IUPAC Name1,2-difluoro-4-(3-methylphenyl)-5-(4-methylsulfonylphenyl)benzene
SMILESCc1cccc(-c2cc(F)c(F)cc2-c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C20H16F2O2S/c1-13-4-3-5-15(10-13)18-12-20(22)19(21)11-17(18)14-6-8-16(9-7-14)25(2,23)24/h3-12H,1-2H3
InChIKeyBGBNVYXABJWJGU-UHFFFAOYSA-N
XLogP5.01
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.41
LogP ≤ 55.01
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-(3-methylphenyl)-5-(4-methylsulfonylphenyl)benzene?
The IUPAC name of 1,2-difluoro-4-(3-methylphenyl)-5-(4-methylsulfonylphenyl)benzene (CID 23451201) is 1,2-difluoro-4-(3-methylphenyl)-5-(4-methylsulfonylphenyl)benzene.
What is the SMILES notation for 1,2-difluoro-4-(3-methylphenyl)-5-(4-methylsulfonylphenyl)benzene?
The canonical SMILES for 1,2-difluoro-4-(3-methylphenyl)-5-(4-methylsulfonylphenyl)benzene is Cc1cccc(-c2cc(F)c(F)cc2-c2ccc(S(C)(=O)=O)cc2)c1.
What is the InChIKey of 1,2-difluoro-4-(3-methylphenyl)-5-(4-methylsulfonylphenyl)benzene?
The InChIKey is BGBNVYXABJWJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2O2S/c1-13-4-3-5-15(10-13)18-12-20(22)19(21)11-17(18)14-6-8-16(9-7-14)25(2,23)24/h3-12H,1-2H3.
What are the key properties of 1,2-difluoro-4-(3-methylphenyl)-5-(4-methylsulfonylphenyl)benzene?
1,2-difluoro-4-(3-methylphenyl)-5-(4-methylsulfonylphenyl)benzene has a molecular weight of 358.41 g/mol, XLogP of 5.01, 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-(3-methylphenyl)-5-(4-methylsulfonylphenyl)benzene is sourced from PubChem (CID 23451201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).