2-methyl-4-methylsulfonyl-1-[2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzene

C20H19F3O2S — CID 159398618

IUPAC2-methyl-4-methylsulfonyl-1-[2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzene
SMILESCc1cc(S(C)(=O)=O)ccc1C1=C(c2ccc(C(F)(F)F)cc2)CCC1
InChIInChI=1S/C20H19F3O2S/c1-13-12-16(26(2,24)25)10-11-17(13)19-5-3-4-18(19)14-6-8-15(9-7-14)20(21,22)23/h6-12H,3-5H2,1-2H3
InChIKeyLNBAAOVYULRCRH-UHFFFAOYSA-N
MW380.43 g/mol
LogP5.51
Rot. Bonds3

About 2-methyl-4-methylsulfonyl-1-[2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzene

2-methyl-4-methylsulfonyl-1-[2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzene (PubChem CID 159398618) has the molecular formula C20H19F3O2S and a molecular weight of 380.43 g/mol. Its IUPAC name is 2-methyl-4-methylsulfonyl-1-[2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzene.

Molecular Properties

Compound Name2-methyl-4-methylsulfonyl-1-[2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzene
PubChem CID159398618
Molecular FormulaC20H19F3O2S
Molecular Weight380.43 g/mol
Exact Mass380.11
IUPAC Name2-methyl-4-methylsulfonyl-1-[2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzene
SMILESCc1cc(S(C)(=O)=O)ccc1C1=C(c2ccc(C(F)(F)F)cc2)CCC1
InChIInChI=1S/C20H19F3O2S/c1-13-12-16(26(2,24)25)10-11-17(13)19-5-3-4-18(19)14-6-8-15(9-7-14)20(21,22)23/h6-12H,3-5H2,1-2H3
InChIKeyLNBAAOVYULRCRH-UHFFFAOYSA-N
XLogP5.51
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.43
LogP ≤ 55.51
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-methyl-4-methylsulfonyl-1-[2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzene?
The IUPAC name of 2-methyl-4-methylsulfonyl-1-[2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzene (CID 159398618) is 2-methyl-4-methylsulfonyl-1-[2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzene.
What is the SMILES notation for 2-methyl-4-methylsulfonyl-1-[2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzene?
The canonical SMILES for 2-methyl-4-methylsulfonyl-1-[2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzene is Cc1cc(S(C)(=O)=O)ccc1C1=C(c2ccc(C(F)(F)F)cc2)CCC1.
What is the InChIKey of 2-methyl-4-methylsulfonyl-1-[2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzene?
The InChIKey is LNBAAOVYULRCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3O2S/c1-13-12-16(26(2,24)25)10-11-17(13)19-5-3-4-18(19)14-6-8-15(9-7-14)20(21,22)23/h6-12H,3-5H2,1-2H3.
What are the key properties of 2-methyl-4-methylsulfonyl-1-[2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzene?
2-methyl-4-methylsulfonyl-1-[2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzene has a molecular weight of 380.43 g/mol, XLogP of 5.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-methylsulfonyl-1-[2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzene is sourced from PubChem (CID 159398618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).