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

C20H15ClF2O3S — CID 10716420

IUPAC1-(3-chloro-4-methoxyphenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene
SMILESCOc1ccc(-c2cc(F)c(F)cc2-c2ccc(S(C)(=O)=O)cc2)cc1Cl
InChIInChI=1S/C20H15ClF2O3S/c1-26-20-8-5-13(9-17(20)21)16-11-19(23)18(22)10-15(16)12-3-6-14(7-4-12)27(2,24)25/h3-11H,1-2H3
InChIKeyCUIDMPSXUBHFLG-UHFFFAOYSA-N
MW408.85 g/mol
LogP5.36
Rot. Bonds4

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

1-(3-chloro-4-methoxyphenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene (PubChem CID 10716420) has the molecular formula C20H15ClF2O3S and a molecular weight of 408.85 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene
PubChem CID10716420
Molecular FormulaC20H15ClF2O3S
Molecular Weight408.85 g/mol
Exact Mass408.04
IUPAC Name1-(3-chloro-4-methoxyphenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene
SMILESCOc1ccc(-c2cc(F)c(F)cc2-c2ccc(S(C)(=O)=O)cc2)cc1Cl
InChIInChI=1S/C20H15ClF2O3S/c1-26-20-8-5-13(9-17(20)21)16-11-19(23)18(22)10-15(16)12-3-6-14(7-4-12)27(2,24)25/h3-11H,1-2H3
InChIKeyCUIDMPSXUBHFLG-UHFFFAOYSA-N
XLogP5.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.85
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene (CID 10716420) is 1-(3-chloro-4-methoxyphenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene is COc1ccc(-c2cc(F)c(F)cc2-c2ccc(S(C)(=O)=O)cc2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene?
The InChIKey is CUIDMPSXUBHFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF2O3S/c1-26-20-8-5-13(9-17(20)21)16-11-19(23)18(22)10-15(16)12-3-6-14(7-4-12)27(2,24)25/h3-11H,1-2H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene?
1-(3-chloro-4-methoxyphenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene has a molecular weight of 408.85 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene is sourced from PubChem (CID 10716420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).