6-(3,4-difluorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene

C20H18F2O2S — CID 10594681

IUPAC6-(3,4-difluorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc(F)c(F)c3)CC3(CC3)C2)cc1
InChIInChI=1S/C20H18F2O2S/c1-25(23,24)15-5-2-13(3-6-15)16-11-20(8-9-20)12-17(16)14-4-7-18(21)19(22)10-14/h2-7,10H,8-9,11-12H2,1H3
InChIKeyLDHUBXLXUIFIHD-UHFFFAOYSA-N
MW360.43 g/mol
LogP4.85
Rot. Bonds3

About 6-(3,4-difluorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene

6-(3,4-difluorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene (PubChem CID 10594681) has the molecular formula C20H18F2O2S and a molecular weight of 360.43 g/mol. Its IUPAC name is 6-(3,4-difluorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene.

Molecular Properties

Compound Name6-(3,4-difluorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
PubChem CID10594681
Molecular FormulaC20H18F2O2S
Molecular Weight360.43 g/mol
Exact Mass360.10
IUPAC Name6-(3,4-difluorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc(F)c(F)c3)CC3(CC3)C2)cc1
InChIInChI=1S/C20H18F2O2S/c1-25(23,24)15-5-2-13(3-6-15)16-11-20(8-9-20)12-17(16)14-4-7-18(21)19(22)10-14/h2-7,10H,8-9,11-12H2,1H3
InChIKeyLDHUBXLXUIFIHD-UHFFFAOYSA-N
XLogP4.85
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 54.85
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

SC-57666
CID 443373
1-Tert-butyl-4-(ethenesulfonyl)benzene
CID 879322
5-(4-Fluorophenyl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
CID 9851770
4-[6-[4-(Trifluoromethyl)phenyl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide
CID 10500778
5-(4-Chloro-phenyl)-6-(4-methanesulfonyl-phenyl)-spiro[2.4]hept-5-ene
CID 10760894
1-[2-(4-Methylsulfonylphenyl)-1-cyclopentenyl]-4-trifluoromethylbenzene
CID 9947309
1-Methyl-4-[2-(4-methylsulfonylphenyl)-1-cyclopentenyl]benzene
CID 10403254
1-Fluoro-4-((4-methylphenyl)sulphonyl)benzene
CID 74237
1-[2-(4-Fluorophenyl)-4,4-dimethyl-1-cyclopentenyl]-4-methylsulfonylbenzene
CID 9841079
1-(4-Fluorophenyl)-2-[4-(methylsulfonyl)phenyl]benzene
CID 9905412
1-Methylsulfanyl-4-[2-(4-methylsulfonylphenyl)-1-cyclopentenyl]benzene
CID 9924251
5-(4-Fluorophenyl)-6-[4-(methylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene
CID 9927912

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-difluorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene?
The IUPAC name of 6-(3,4-difluorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene (CID 10594681) is 6-(3,4-difluorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene.
What is the SMILES notation for 6-(3,4-difluorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene?
The canonical SMILES for 6-(3,4-difluorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene is CS(=O)(=O)c1ccc(C2=C(c3ccc(F)c(F)c3)CC3(CC3)C2)cc1.
What is the InChIKey of 6-(3,4-difluorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene?
The InChIKey is LDHUBXLXUIFIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2O2S/c1-25(23,24)15-5-2-13(3-6-15)16-11-20(8-9-20)12-17(16)14-4-7-18(21)19(22)10-14/h2-7,10H,8-9,11-12H2,1H3.
What are the key properties of 6-(3,4-difluorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene?
6-(3,4-difluorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene has a molecular weight of 360.43 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-difluorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene is sourced from PubChem (CID 10594681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).