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

C20H15ClF2O2S — CID 10524587

IUPAC1-(3-chloro-4-methylphenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene
SMILESCc1ccc(-c2cc(F)c(F)cc2-c2ccc(S(C)(=O)=O)cc2)cc1Cl
InChIInChI=1S/C20H15ClF2O2S/c1-12-3-4-14(9-18(12)21)17-11-20(23)19(22)10-16(17)13-5-7-15(8-6-13)26(2,24)25/h3-11H,1-2H3
InChIKeyANRYKVMKXLTRQF-UHFFFAOYSA-N
MW392.85 g/mol
LogP5.66
Rot. Bonds3

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

1-(3-chloro-4-methylphenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene (PubChem CID 10524587) has the molecular formula C20H15ClF2O2S and a molecular weight of 392.85 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene
PubChem CID10524587
Molecular FormulaC20H15ClF2O2S
Molecular Weight392.85 g/mol
Exact Mass392.04
IUPAC Name1-(3-chloro-4-methylphenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene
SMILESCc1ccc(-c2cc(F)c(F)cc2-c2ccc(S(C)(=O)=O)cc2)cc1Cl
InChIInChI=1S/C20H15ClF2O2S/c1-12-3-4-14(9-18(12)21)17-11-20(23)19(22)10-16(17)13-5-7-15(8-6-13)26(2,24)25/h3-11H,1-2H3
InChIKeyANRYKVMKXLTRQF-UHFFFAOYSA-N
XLogP5.66
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.85
LogP ≤ 55.66
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-methylphenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene (CID 10524587) is 1-(3-chloro-4-methylphenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene is Cc1ccc(-c2cc(F)c(F)cc2-c2ccc(S(C)(=O)=O)cc2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene?
The InChIKey is ANRYKVMKXLTRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF2O2S/c1-12-3-4-14(9-18(12)21)17-11-20(23)19(22)10-16(17)13-5-7-15(8-6-13)26(2,24)25/h3-11H,1-2H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene?
1-(3-chloro-4-methylphenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene has a molecular weight of 392.85 g/mol, XLogP of 5.66, 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-methylphenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene is sourced from PubChem (CID 10524587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).