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

C24H30ClFO2S — CID 142174476

IUPAC6-(3-chloro-4-fluorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene;ethane
SMILESCC.CC.CS(=O)(=O)c1ccc(C2=C(c3ccc(F)c(Cl)c3)CC3(CC3)C2)cc1
InChIInChI=1S/C20H18ClFO2S.2C2H6/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;2*1-2/h2-7,10H,8-9,11-12H2,1H3;2*1-2H3
InChIKeyQRDQOPXHFBLQOU-UHFFFAOYSA-N
MW437.02 g/mol
LogP7.42
Rot. Bonds3

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

6-(3-chloro-4-fluorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene;ethane (PubChem CID 142174476) has the molecular formula C24H30ClFO2S and a molecular weight of 437.02 g/mol. Its IUPAC name is 6-(3-chloro-4-fluorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene;ethane.

Molecular Properties

Compound Name6-(3-chloro-4-fluorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene;ethane
PubChem CID142174476
Molecular FormulaC24H30ClFO2S
Molecular Weight437.02 g/mol
Exact Mass436.16
IUPAC Name6-(3-chloro-4-fluorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene;ethane
SMILESCC.CC.CS(=O)(=O)c1ccc(C2=C(c3ccc(F)c(Cl)c3)CC3(CC3)C2)cc1
InChIInChI=1S/C20H18ClFO2S.2C2H6/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;2*1-2/h2-7,10H,8-9,11-12H2,1H3;2*1-2H3
InChIKeyQRDQOPXHFBLQOU-UHFFFAOYSA-N
XLogP7.42
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.02
LogP ≤ 57.42
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

2-chloro-1-fluoro-4-(4-methylsulfonylphenyl)benzene
CID 70265699
4-[6-(4-chloro-3-fluorophenyl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide
CID 18934050
6-(4-iodophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
CID 18933968
6-(4-chloro-3-fluorophenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene
CID 18933750
6-(3,4-dimethoxyphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
CID 18934035
6-(3,4-dichlorophenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene
CID 18934062
N,N-dimethyl-4-[6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-en-5-yl]aniline
CID 67570933
2-[5-(4-chlorophenyl)spiro[2.4]hept-5-en-6-yl]-5-methylsulfonylpyridine
CID 18934071
1-[2-(4-chlorophenyl)-4,4-dimethylcyclopenten-1-yl]-4-methylsulfonylbenzene
CID 10155469
5-chloro-2-[6-(4-methylsulfonylphenyl)spiro[3.4]oct-6-en-7-yl]pyridine
CID 18933788
6-(3,4-difluorophenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene
CID 18934074
7-(4-methylsulfonylphenyl)-6-phenylspiro[3.4]oct-6-ene
CID 18933961

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-fluorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene;ethane?
The IUPAC name of 6-(3-chloro-4-fluorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene;ethane (CID 142174476) is 6-(3-chloro-4-fluorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene;ethane.
What is the SMILES notation for 6-(3-chloro-4-fluorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene;ethane?
The canonical SMILES for 6-(3-chloro-4-fluorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene;ethane is CC.CC.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;ethane?
The InChIKey is QRDQOPXHFBLQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFO2S.2C2H6/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;2*1-2/h2-7,10H,8-9,11-12H2,1H3;2*1-2H3.
What are the key properties of 6-(3-chloro-4-fluorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene;ethane?
6-(3-chloro-4-fluorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene;ethane has a molecular weight of 437.02 g/mol, XLogP of 7.42, 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;ethane is sourced from PubChem (CID 142174476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).