2-chloro-1-methyl-4-[5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]benzene

C19H17ClO2S — CID 23370458

IUPAC2-chloro-1-methyl-4-[5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]benzene
SMILESCc1ccc(C2=CCC=C2c2ccc(S(C)(=O)=O)cc2)cc1Cl
InChIInChI=1S/C19H17ClO2S/c1-13-6-7-15(12-19(13)20)18-5-3-4-17(18)14-8-10-16(11-9-14)23(2,21)22/h4-12H,3H2,1-2H3
InChIKeyGLEWGJNXYPQGSE-UHFFFAOYSA-N
MW344.86 g/mol
LogP4.92
Rot. Bonds3

About 2-chloro-1-methyl-4-[5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]benzene

2-chloro-1-methyl-4-[5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]benzene (PubChem CID 23370458) has the molecular formula C19H17ClO2S and a molecular weight of 344.86 g/mol. Its IUPAC name is 2-chloro-1-methyl-4-[5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]benzene.

Molecular Properties

Compound Name2-chloro-1-methyl-4-[5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]benzene
PubChem CID23370458
Molecular FormulaC19H17ClO2S
Molecular Weight344.86 g/mol
Exact Mass344.06
IUPAC Name2-chloro-1-methyl-4-[5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]benzene
SMILESCc1ccc(C2=CCC=C2c2ccc(S(C)(=O)=O)cc2)cc1Cl
InChIInChI=1S/C19H17ClO2S/c1-13-6-7-15(12-19(13)20)18-5-3-4-17(18)14-8-10-16(11-9-14)23(2,21)22/h4-12H,3H2,1-2H3
InChIKeyGLEWGJNXYPQGSE-UHFFFAOYSA-N
XLogP4.92
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.86
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-methyl-4-[5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]benzene?
The IUPAC name of 2-chloro-1-methyl-4-[5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]benzene (CID 23370458) is 2-chloro-1-methyl-4-[5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]benzene.
What is the SMILES notation for 2-chloro-1-methyl-4-[5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]benzene?
The canonical SMILES for 2-chloro-1-methyl-4-[5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]benzene is Cc1ccc(C2=CCC=C2c2ccc(S(C)(=O)=O)cc2)cc1Cl.
What is the InChIKey of 2-chloro-1-methyl-4-[5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]benzene?
The InChIKey is GLEWGJNXYPQGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClO2S/c1-13-6-7-15(12-19(13)20)18-5-3-4-17(18)14-8-10-16(11-9-14)23(2,21)22/h4-12H,3H2,1-2H3.
What are the key properties of 2-chloro-1-methyl-4-[5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]benzene?
2-chloro-1-methyl-4-[5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]benzene has a molecular weight of 344.86 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-methyl-4-[5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]benzene is sourced from PubChem (CID 23370458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).