2-chloro-1-methoxy-4-[2-(4-methylsulfonylphenyl)phenyl]benzene

C20H17ClO3S — CID 10667040

IUPAC2-chloro-1-methoxy-4-[2-(4-methylsulfonylphenyl)phenyl]benzene
SMILESCOc1ccc(-c2ccccc2-c2ccc(S(C)(=O)=O)cc2)cc1Cl
InChIInChI=1S/C20H17ClO3S/c1-24-20-12-9-15(13-19(20)21)18-6-4-3-5-17(18)14-7-10-16(11-8-14)25(2,22)23/h3-13H,1-2H3
InChIKeyKZIVRPXSIUTGGU-UHFFFAOYSA-N
MW372.87 g/mol
LogP5.09
Rot. Bonds4

About 2-chloro-1-methoxy-4-[2-(4-methylsulfonylphenyl)phenyl]benzene

2-chloro-1-methoxy-4-[2-(4-methylsulfonylphenyl)phenyl]benzene (PubChem CID 10667040) has the molecular formula C20H17ClO3S and a molecular weight of 372.87 g/mol. Its IUPAC name is 2-chloro-1-methoxy-4-[2-(4-methylsulfonylphenyl)phenyl]benzene.

Molecular Properties

Compound Name2-chloro-1-methoxy-4-[2-(4-methylsulfonylphenyl)phenyl]benzene
PubChem CID10667040
Molecular FormulaC20H17ClO3S
Molecular Weight372.87 g/mol
Exact Mass372.06
IUPAC Name2-chloro-1-methoxy-4-[2-(4-methylsulfonylphenyl)phenyl]benzene
SMILESCOc1ccc(-c2ccccc2-c2ccc(S(C)(=O)=O)cc2)cc1Cl
InChIInChI=1S/C20H17ClO3S/c1-24-20-12-9-15(13-19(20)21)18-6-4-3-5-17(18)14-7-10-16(11-8-14)25(2,22)23/h3-13H,1-2H3
InChIKeyKZIVRPXSIUTGGU-UHFFFAOYSA-N
XLogP5.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.87
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-methoxy-4-[2-(4-methylsulfonylphenyl)phenyl]benzene?
The IUPAC name of 2-chloro-1-methoxy-4-[2-(4-methylsulfonylphenyl)phenyl]benzene (CID 10667040) is 2-chloro-1-methoxy-4-[2-(4-methylsulfonylphenyl)phenyl]benzene.
What is the SMILES notation for 2-chloro-1-methoxy-4-[2-(4-methylsulfonylphenyl)phenyl]benzene?
The canonical SMILES for 2-chloro-1-methoxy-4-[2-(4-methylsulfonylphenyl)phenyl]benzene is COc1ccc(-c2ccccc2-c2ccc(S(C)(=O)=O)cc2)cc1Cl.
What is the InChIKey of 2-chloro-1-methoxy-4-[2-(4-methylsulfonylphenyl)phenyl]benzene?
The InChIKey is KZIVRPXSIUTGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClO3S/c1-24-20-12-9-15(13-19(20)21)18-6-4-3-5-17(18)14-7-10-16(11-8-14)25(2,22)23/h3-13H,1-2H3.
What are the key properties of 2-chloro-1-methoxy-4-[2-(4-methylsulfonylphenyl)phenyl]benzene?
2-chloro-1-methoxy-4-[2-(4-methylsulfonylphenyl)phenyl]benzene has a molecular weight of 372.87 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-methoxy-4-[2-(4-methylsulfonylphenyl)phenyl]benzene is sourced from PubChem (CID 10667040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).