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

C21H18F2O3S — CID 10739009

IUPAC1,2-difluoro-4-(4-methoxy-3-methylphenyl)-5-(4-methylsulfonylphenyl)benzene
SMILESCOc1ccc(-c2cc(F)c(F)cc2-c2ccc(S(C)(=O)=O)cc2)cc1C
InChIInChI=1S/C21H18F2O3S/c1-13-10-15(6-9-21(13)26-2)18-12-20(23)19(22)11-17(18)14-4-7-16(8-5-14)27(3,24)25/h4-12H,1-3H3
InChIKeyWYZSVZCOXZSTPN-UHFFFAOYSA-N
MW388.44 g/mol
LogP5.02
Rot. Bonds4

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

1,2-difluoro-4-(4-methoxy-3-methylphenyl)-5-(4-methylsulfonylphenyl)benzene (PubChem CID 10739009) has the molecular formula C21H18F2O3S and a molecular weight of 388.44 g/mol. Its IUPAC name is 1,2-difluoro-4-(4-methoxy-3-methylphenyl)-5-(4-methylsulfonylphenyl)benzene.

Molecular Properties

Compound Name1,2-difluoro-4-(4-methoxy-3-methylphenyl)-5-(4-methylsulfonylphenyl)benzene
PubChem CID10739009
Molecular FormulaC21H18F2O3S
Molecular Weight388.44 g/mol
Exact Mass388.09
IUPAC Name1,2-difluoro-4-(4-methoxy-3-methylphenyl)-5-(4-methylsulfonylphenyl)benzene
SMILESCOc1ccc(-c2cc(F)c(F)cc2-c2ccc(S(C)(=O)=O)cc2)cc1C
InChIInChI=1S/C21H18F2O3S/c1-13-10-15(6-9-21(13)26-2)18-12-20(23)19(22)11-17(18)14-4-7-16(8-5-14)27(3,24)25/h4-12H,1-3H3
InChIKeyWYZSVZCOXZSTPN-UHFFFAOYSA-N
XLogP5.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.44
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-4-(4-methoxy-3-methylphenyl)-5-(4-methylsulfonylphenyl)benzene?
The IUPAC name of 1,2-difluoro-4-(4-methoxy-3-methylphenyl)-5-(4-methylsulfonylphenyl)benzene (CID 10739009) is 1,2-difluoro-4-(4-methoxy-3-methylphenyl)-5-(4-methylsulfonylphenyl)benzene.
What is the SMILES notation for 1,2-difluoro-4-(4-methoxy-3-methylphenyl)-5-(4-methylsulfonylphenyl)benzene?
The canonical SMILES for 1,2-difluoro-4-(4-methoxy-3-methylphenyl)-5-(4-methylsulfonylphenyl)benzene is COc1ccc(-c2cc(F)c(F)cc2-c2ccc(S(C)(=O)=O)cc2)cc1C.
What is the InChIKey of 1,2-difluoro-4-(4-methoxy-3-methylphenyl)-5-(4-methylsulfonylphenyl)benzene?
The InChIKey is WYZSVZCOXZSTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2O3S/c1-13-10-15(6-9-21(13)26-2)18-12-20(23)19(22)11-17(18)14-4-7-16(8-5-14)27(3,24)25/h4-12H,1-3H3.
What are the key properties of 1,2-difluoro-4-(4-methoxy-3-methylphenyl)-5-(4-methylsulfonylphenyl)benzene?
1,2-difluoro-4-(4-methoxy-3-methylphenyl)-5-(4-methylsulfonylphenyl)benzene has a molecular weight of 388.44 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-4-(4-methoxy-3-methylphenyl)-5-(4-methylsulfonylphenyl)benzene is sourced from PubChem (CID 10739009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).