1-(difluoromethyl)-2-methoxy-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene

C20H20F2O3S — CID 22917436

IUPAC1-(difluoromethyl)-2-methoxy-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
SMILESCOc1cc(C2=C(c3ccc(S(C)(=O)=O)cc3)CCC2)ccc1C(F)F
InChIInChI=1S/C20H20F2O3S/c1-25-19-12-14(8-11-18(19)20(21)22)17-5-3-4-16(17)13-6-9-15(10-7-13)26(2,23)24/h6-12,20H,3-5H2,1-2H3
InChIKeyRBLCQBGHOTWGEZ-UHFFFAOYSA-N
MW378.44 g/mol
LogP5.13
Rot. Bonds5

About 1-(difluoromethyl)-2-methoxy-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene

1-(difluoromethyl)-2-methoxy-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene (PubChem CID 22917436) has the molecular formula C20H20F2O3S and a molecular weight of 378.44 g/mol. Its IUPAC name is 1-(difluoromethyl)-2-methoxy-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene.

Molecular Properties

Compound Name1-(difluoromethyl)-2-methoxy-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
PubChem CID22917436
Molecular FormulaC20H20F2O3S
Molecular Weight378.44 g/mol
Exact Mass378.11
IUPAC Name1-(difluoromethyl)-2-methoxy-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
SMILESCOc1cc(C2=C(c3ccc(S(C)(=O)=O)cc3)CCC2)ccc1C(F)F
InChIInChI=1S/C20H20F2O3S/c1-25-19-12-14(8-11-18(19)20(21)22)17-5-3-4-16(17)13-6-9-15(10-7-13)26(2,23)24/h6-12,20H,3-5H2,1-2H3
InChIKeyRBLCQBGHOTWGEZ-UHFFFAOYSA-N
XLogP5.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.44
LogP ≤ 55.13
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-(difluoromethyl)-2-methoxy-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene?
The IUPAC name of 1-(difluoromethyl)-2-methoxy-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene (CID 22917436) is 1-(difluoromethyl)-2-methoxy-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene.
What is the SMILES notation for 1-(difluoromethyl)-2-methoxy-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene?
The canonical SMILES for 1-(difluoromethyl)-2-methoxy-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene is COc1cc(C2=C(c3ccc(S(C)(=O)=O)cc3)CCC2)ccc1C(F)F.
What is the InChIKey of 1-(difluoromethyl)-2-methoxy-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene?
The InChIKey is RBLCQBGHOTWGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2O3S/c1-25-19-12-14(8-11-18(19)20(21)22)17-5-3-4-16(17)13-6-9-15(10-7-13)26(2,23)24/h6-12,20H,3-5H2,1-2H3.
What are the key properties of 1-(difluoromethyl)-2-methoxy-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene?
1-(difluoromethyl)-2-methoxy-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene has a molecular weight of 378.44 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-2-methoxy-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene is sourced from PubChem (CID 22917436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).