6-(3-chloro-4-fluorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene

C20H18ClFO2S — CID 10177578

IUPAC6-(3-chloro-4-fluorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc(F)c(Cl)c3)CC3(CC3)C2)cc1
InChIInChI=1S/C20H18ClFO2S/c1-25(23,24)15-5-2-13(3-6-15)16-11-20(8-9-20)12-17(16)14-4-7-19(22)18(21)10-14/h2-7,10H,8-9,11-12H2,1H3
InChIKeyOBDYUVYOLLAPQL-UHFFFAOYSA-N
MW376.88 g/mol
LogP5.37
Rot. Bonds3

About 6-(3-chloro-4-fluorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene

6-(3-chloro-4-fluorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene (PubChem CID 10177578) has the molecular formula C20H18ClFO2S and a molecular weight of 376.88 g/mol. Its IUPAC name is 6-(3-chloro-4-fluorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene.

Molecular Properties

Compound Name6-(3-chloro-4-fluorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
PubChem CID10177578
Molecular FormulaC20H18ClFO2S
Molecular Weight376.88 g/mol
Exact Mass376.07
IUPAC Name6-(3-chloro-4-fluorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc(F)c(Cl)c3)CC3(CC3)C2)cc1
InChIInChI=1S/C20H18ClFO2S/c1-25(23,24)15-5-2-13(3-6-15)16-11-20(8-9-20)12-17(16)14-4-7-19(22)18(21)10-14/h2-7,10H,8-9,11-12H2,1H3
InChIKeyOBDYUVYOLLAPQL-UHFFFAOYSA-N
XLogP5.37
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.88
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(4-Fluorophenyl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
CID 9851770
5-(4-Chloro-phenyl)-6-(4-methanesulfonyl-phenyl)-spiro[2.4]hept-5-ene
CID 10760894
4-[2-(3-Chloro-4-fluorophenyl)cyclopenten-1-yl]benzenesulfonamide
CID 9906472
1-Chloro-4-[2-(4-methylsulfonylphenyl)-1-cyclopentenyl]benzene
CID 9927594
1-[2-(3-Chloro-4-fluorophenyl)cyclopenten-1-yl]-4-(methylsulfonyl)benzene
CID 10784091
1-(3-Chloro-4-fluorophenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene
CID 10786954
1-[2-(4-Fluorophenyl)-4,4-dimethyl-1-cyclopentenyl]-4-methylsulfonylbenzene
CID 9841079
5-(4-Fluorophenyl)-6-[4-(methylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene
CID 9927912
6-(4-Fluorophenyl)-7-[4-(methylsulfonyl)phenyl]spiro[3.4]oct-6-ene
CID 10155221
1-[4,4-Dimethyl-2-(4-methylsulfonylphenyl)-1-cyclopentenyl]-4-chlorobenzene
CID 10155469
1-[4,4-Di(fluoromethyl)-2-(4-methylsulfonylphenyl)-1-cyclopentenyl]-4-fluorobenzene
CID 10339727
5-(2,4-Difluoro-phenyl)-6-(4-methanesulfonyl-phenyl)-spiro[2.4]hept-5-ene
CID 10498736

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-fluorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene?
The IUPAC name of 6-(3-chloro-4-fluorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene (CID 10177578) is 6-(3-chloro-4-fluorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene.
What is the SMILES notation for 6-(3-chloro-4-fluorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene?
The canonical SMILES for 6-(3-chloro-4-fluorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene is CS(=O)(=O)c1ccc(C2=C(c3ccc(F)c(Cl)c3)CC3(CC3)C2)cc1.
What is the InChIKey of 6-(3-chloro-4-fluorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene?
The InChIKey is OBDYUVYOLLAPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFO2S/c1-25(23,24)15-5-2-13(3-6-15)16-11-20(8-9-20)12-17(16)14-4-7-19(22)18(21)10-14/h2-7,10H,8-9,11-12H2,1H3.
What are the key properties of 6-(3-chloro-4-fluorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene?
6-(3-chloro-4-fluorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene has a molecular weight of 376.88 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-fluorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene is sourced from PubChem (CID 10177578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).