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

C19H19ClO2S — CID 22917399

IUPAC1-chloro-2-methyl-4-[2-(2-methylsulfonylphenyl)cyclopenten-1-yl]benzene
SMILESCc1cc(C2=C(c3ccccc3S(C)(=O)=O)CCC2)ccc1Cl
InChIInChI=1S/C19H19ClO2S/c1-13-12-14(10-11-18(13)20)15-7-5-8-16(15)17-6-3-4-9-19(17)23(2,21)22/h3-4,6,9-12H,5,7-8H2,1-2H3
InChIKeyIJEWJVQVLONLDU-UHFFFAOYSA-N
MW346.88 g/mol
LogP5.15
Rot. Bonds3

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

1-chloro-2-methyl-4-[2-(2-methylsulfonylphenyl)cyclopenten-1-yl]benzene (PubChem CID 22917399) has the molecular formula C19H19ClO2S and a molecular weight of 346.88 g/mol. Its IUPAC name is 1-chloro-2-methyl-4-[2-(2-methylsulfonylphenyl)cyclopenten-1-yl]benzene.

Molecular Properties

Compound Name1-chloro-2-methyl-4-[2-(2-methylsulfonylphenyl)cyclopenten-1-yl]benzene
PubChem CID22917399
Molecular FormulaC19H19ClO2S
Molecular Weight346.88 g/mol
Exact Mass346.08
IUPAC Name1-chloro-2-methyl-4-[2-(2-methylsulfonylphenyl)cyclopenten-1-yl]benzene
SMILESCc1cc(C2=C(c3ccccc3S(C)(=O)=O)CCC2)ccc1Cl
InChIInChI=1S/C19H19ClO2S/c1-13-12-14(10-11-18(13)20)15-7-5-8-16(15)17-6-3-4-9-19(17)23(2,21)22/h3-4,6,9-12H,5,7-8H2,1-2H3
InChIKeyIJEWJVQVLONLDU-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 1-chloro-2-methyl-4-[2-(2-methylsulfonylphenyl)cyclopenten-1-yl]benzene?
The IUPAC name of 1-chloro-2-methyl-4-[2-(2-methylsulfonylphenyl)cyclopenten-1-yl]benzene (CID 22917399) is 1-chloro-2-methyl-4-[2-(2-methylsulfonylphenyl)cyclopenten-1-yl]benzene.
What is the SMILES notation for 1-chloro-2-methyl-4-[2-(2-methylsulfonylphenyl)cyclopenten-1-yl]benzene?
The canonical SMILES for 1-chloro-2-methyl-4-[2-(2-methylsulfonylphenyl)cyclopenten-1-yl]benzene is Cc1cc(C2=C(c3ccccc3S(C)(=O)=O)CCC2)ccc1Cl.
What is the InChIKey of 1-chloro-2-methyl-4-[2-(2-methylsulfonylphenyl)cyclopenten-1-yl]benzene?
The InChIKey is IJEWJVQVLONLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClO2S/c1-13-12-14(10-11-18(13)20)15-7-5-8-16(15)17-6-3-4-9-19(17)23(2,21)22/h3-4,6,9-12H,5,7-8H2,1-2H3.
What are the key properties of 1-chloro-2-methyl-4-[2-(2-methylsulfonylphenyl)cyclopenten-1-yl]benzene?
1-chloro-2-methyl-4-[2-(2-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 1-chloro-2-methyl-4-[2-(2-methylsulfonylphenyl)cyclopenten-1-yl]benzene is sourced from PubChem (CID 22917399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).