2-chloro-1-methyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene

C19H19ClO2S — CID 22917259

IUPAC2-chloro-1-methyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
SMILESCc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CCC2)cc1Cl
InChIInChI=1S/C19H19ClO2S/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/h6-12H,3-5H2,1-2H3
InChIKeyDSXGTCUSBUYUDM-UHFFFAOYSA-N
MW346.88 g/mol
LogP5.15
Rot. Bonds3

About 2-chloro-1-methyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene

2-chloro-1-methyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene (PubChem CID 22917259) has the molecular formula C19H19ClO2S and a molecular weight of 346.88 g/mol. Its IUPAC name is 2-chloro-1-methyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene.

Molecular Properties

Compound Name2-chloro-1-methyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
PubChem CID22917259
Molecular FormulaC19H19ClO2S
Molecular Weight346.88 g/mol
Exact Mass346.08
IUPAC Name2-chloro-1-methyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
SMILESCc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CCC2)cc1Cl
InChIInChI=1S/C19H19ClO2S/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/h6-12H,3-5H2,1-2H3
InChIKeyDSXGTCUSBUYUDM-UHFFFAOYSA-N
XLogP5.15
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.88
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-methyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene?
The IUPAC name of 2-chloro-1-methyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene (CID 22917259) is 2-chloro-1-methyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene.
What is the SMILES notation for 2-chloro-1-methyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene?
The canonical SMILES for 2-chloro-1-methyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene is Cc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CCC2)cc1Cl.
What is the InChIKey of 2-chloro-1-methyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene?
The InChIKey is DSXGTCUSBUYUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClO2S/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/h6-12H,3-5H2,1-2H3.
What are the key properties of 2-chloro-1-methyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene?
2-chloro-1-methyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene has a molecular weight of 346.88 g/mol, XLogP of 5.15, 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-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene is sourced from PubChem (CID 22917259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).