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

C19H18Cl2O3S — CID 11795080

IUPAC1,3-dichloro-2-methoxy-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
SMILESCOc1c(Cl)cc(C2=C(c3ccc(S(C)(=O)=O)cc3)CCC2)cc1Cl
InChIInChI=1S/C19H18Cl2O3S/c1-24-19-17(20)10-13(11-18(19)21)16-5-3-4-15(16)12-6-8-14(9-7-12)25(2,22)23/h6-11H,3-5H2,1-2H3
InChIKeyHWGBZBBBGTVYFP-UHFFFAOYSA-N
MW397.32 g/mol
LogP5.50
Rot. Bonds4

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

1,3-dichloro-2-methoxy-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene (PubChem CID 11795080) has the molecular formula C19H18Cl2O3S and a molecular weight of 397.32 g/mol. Its IUPAC name is 1,3-dichloro-2-methoxy-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene.

Molecular Properties

Compound Name1,3-dichloro-2-methoxy-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
PubChem CID11795080
Molecular FormulaC19H18Cl2O3S
Molecular Weight397.32 g/mol
Exact Mass396.04
IUPAC Name1,3-dichloro-2-methoxy-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
SMILESCOc1c(Cl)cc(C2=C(c3ccc(S(C)(=O)=O)cc3)CCC2)cc1Cl
InChIInChI=1S/C19H18Cl2O3S/c1-24-19-17(20)10-13(11-18(19)21)16-5-3-4-15(16)12-6-8-14(9-7-12)25(2,22)23/h6-11H,3-5H2,1-2H3
InChIKeyHWGBZBBBGTVYFP-UHFFFAOYSA-N
XLogP5.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.32
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2-methoxy-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene?
The IUPAC name of 1,3-dichloro-2-methoxy-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene (CID 11795080) is 1,3-dichloro-2-methoxy-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene.
What is the SMILES notation for 1,3-dichloro-2-methoxy-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene?
The canonical SMILES for 1,3-dichloro-2-methoxy-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene is COc1c(Cl)cc(C2=C(c3ccc(S(C)(=O)=O)cc3)CCC2)cc1Cl.
What is the InChIKey of 1,3-dichloro-2-methoxy-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene?
The InChIKey is HWGBZBBBGTVYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2O3S/c1-24-19-17(20)10-13(11-18(19)21)16-5-3-4-15(16)12-6-8-14(9-7-12)25(2,22)23/h6-11H,3-5H2,1-2H3.
What are the key properties of 1,3-dichloro-2-methoxy-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene?
1,3-dichloro-2-methoxy-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene has a molecular weight of 397.32 g/mol, XLogP of 5.50, 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)cyclopenten-1-yl]benzene is sourced from PubChem (CID 11795080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).