1,3-dichloro-2-methoxy-5-[2-(4-methylsulfonylphenyl)phenyl]benzene

C20H16Cl2O3S — CID 23451274

IUPAC1,3-dichloro-2-methoxy-5-[2-(4-methylsulfonylphenyl)phenyl]benzene
SMILESCOc1c(Cl)cc(-c2ccccc2-c2ccc(S(C)(=O)=O)cc2)cc1Cl
InChIInChI=1S/C20H16Cl2O3S/c1-25-20-18(21)11-14(12-19(20)22)17-6-4-3-5-16(17)13-7-9-15(10-8-13)26(2,23)24/h3-12H,1-2H3
InChIKeyZGJYEXOVDPUMTE-UHFFFAOYSA-N
MW407.32 g/mol
LogP5.74
Rot. Bonds4

About 1,3-dichloro-2-methoxy-5-[2-(4-methylsulfonylphenyl)phenyl]benzene

1,3-dichloro-2-methoxy-5-[2-(4-methylsulfonylphenyl)phenyl]benzene (PubChem CID 23451274) has the molecular formula C20H16Cl2O3S and a molecular weight of 407.32 g/mol. Its IUPAC name is 1,3-dichloro-2-methoxy-5-[2-(4-methylsulfonylphenyl)phenyl]benzene.

Molecular Properties

Compound Name1,3-dichloro-2-methoxy-5-[2-(4-methylsulfonylphenyl)phenyl]benzene
PubChem CID23451274
Molecular FormulaC20H16Cl2O3S
Molecular Weight407.32 g/mol
Exact Mass406.02
IUPAC Name1,3-dichloro-2-methoxy-5-[2-(4-methylsulfonylphenyl)phenyl]benzene
SMILESCOc1c(Cl)cc(-c2ccccc2-c2ccc(S(C)(=O)=O)cc2)cc1Cl
InChIInChI=1S/C20H16Cl2O3S/c1-25-20-18(21)11-14(12-19(20)22)17-6-4-3-5-16(17)13-7-9-15(10-8-13)26(2,23)24/h3-12H,1-2H3
InChIKeyZGJYEXOVDPUMTE-UHFFFAOYSA-N
XLogP5.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.32
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2-methoxy-5-[2-(4-methylsulfonylphenyl)phenyl]benzene?
The IUPAC name of 1,3-dichloro-2-methoxy-5-[2-(4-methylsulfonylphenyl)phenyl]benzene (CID 23451274) is 1,3-dichloro-2-methoxy-5-[2-(4-methylsulfonylphenyl)phenyl]benzene.
What is the SMILES notation for 1,3-dichloro-2-methoxy-5-[2-(4-methylsulfonylphenyl)phenyl]benzene?
The canonical SMILES for 1,3-dichloro-2-methoxy-5-[2-(4-methylsulfonylphenyl)phenyl]benzene is COc1c(Cl)cc(-c2ccccc2-c2ccc(S(C)(=O)=O)cc2)cc1Cl.
What is the InChIKey of 1,3-dichloro-2-methoxy-5-[2-(4-methylsulfonylphenyl)phenyl]benzene?
The InChIKey is ZGJYEXOVDPUMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2O3S/c1-25-20-18(21)11-14(12-19(20)22)17-6-4-3-5-16(17)13-7-9-15(10-8-13)26(2,23)24/h3-12H,1-2H3.
What are the key properties of 1,3-dichloro-2-methoxy-5-[2-(4-methylsulfonylphenyl)phenyl]benzene?
1,3-dichloro-2-methoxy-5-[2-(4-methylsulfonylphenyl)phenyl]benzene has a molecular weight of 407.32 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-methoxy-5-[2-(4-methylsulfonylphenyl)phenyl]benzene is sourced from PubChem (CID 23451274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).