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

C20H16ClF3O2S — CID 18933750

IUPAC6-(4-chloro-3-fluorophenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene
SMILESO=S(=O)(c1ccc(C2=C(c3ccc(Cl)c(F)c3)CC3(CC3)C2)cc1)C(F)F
InChIInChI=1S/C20H16ClF3O2S/c21-17-6-3-13(9-18(17)22)16-11-20(7-8-20)10-15(16)12-1-4-14(5-2-12)27(25,26)19(23)24/h1-6,9,19H,7-8,10-11H2
InChIKeyHYVDVAAWFMROLP-UHFFFAOYSA-N
MW412.86 g/mol
LogP5.96
Rot. Bonds4

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

6-(4-chloro-3-fluorophenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene (PubChem CID 18933750) has the molecular formula C20H16ClF3O2S and a molecular weight of 412.86 g/mol. Its IUPAC name is 6-(4-chloro-3-fluorophenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene.

Molecular Properties

Compound Name6-(4-chloro-3-fluorophenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene
PubChem CID18933750
Molecular FormulaC20H16ClF3O2S
Molecular Weight412.86 g/mol
Exact Mass412.05
IUPAC Name6-(4-chloro-3-fluorophenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene
SMILESO=S(=O)(c1ccc(C2=C(c3ccc(Cl)c(F)c3)CC3(CC3)C2)cc1)C(F)F
InChIInChI=1S/C20H16ClF3O2S/c21-17-6-3-13(9-18(17)22)16-11-20(7-8-20)10-15(16)12-1-4-14(5-2-12)27(25,26)19(23)24/h1-6,9,19H,7-8,10-11H2
InChIKeyHYVDVAAWFMROLP-UHFFFAOYSA-N
XLogP5.96
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.86
LogP ≤ 55.96
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

6-(3,4-dichlorophenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene
CID 18934062
4-[6-(4-chloro-3-fluorophenyl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide
CID 18934050
6-(4-bromo-3-methylphenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene
CID 18934042
6-(3-chloro-4-fluorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene;ethane
CID 142174476
6-(3,4-difluorophenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene
CID 18934074
4-[6-[4-chloro-3-(trifluoromethyl)phenyl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide
CID 18933850
5-[4-(difluoromethylsulfonyl)phenyl]-6-(2,4,5-trifluoro-4-methoxycyclohexa-1,5-dien-1-yl)spiro[2.4]hept-5-ene
CID 67571155
5-[4-(difluoromethylsulfonyl)phenyl]-6-(3,4-difluorophenyl)spiro[2.4]hepta-4,6-diene
CID 22909322
5-[4-(difluoromethylsulfonyl)phenyl]-6-(2,3,4-tribromo-4-methoxycyclohexa-1,5-dien-1-yl)spiro[2.4]hept-5-ene
CID 67570608
2-[5-(4-chlorophenyl)spiro[2.4]hept-5-en-6-yl]-5-methylsulfonylpyridine
CID 18934071
2-chloro-5-(difluoromethylsulfonyl)aniline
CID 825468
6-(3-chloro-4-methoxyphenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene
CID 22907600

Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-3-fluorophenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene?
The IUPAC name of 6-(4-chloro-3-fluorophenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene (CID 18933750) is 6-(4-chloro-3-fluorophenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene.
What is the SMILES notation for 6-(4-chloro-3-fluorophenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene?
The canonical SMILES for 6-(4-chloro-3-fluorophenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene is O=S(=O)(c1ccc(C2=C(c3ccc(Cl)c(F)c3)CC3(CC3)C2)cc1)C(F)F.
What is the InChIKey of 6-(4-chloro-3-fluorophenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene?
The InChIKey is HYVDVAAWFMROLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3O2S/c21-17-6-3-13(9-18(17)22)16-11-20(7-8-20)10-15(16)12-1-4-14(5-2-12)27(25,26)19(23)24/h1-6,9,19H,7-8,10-11H2.
What are the key properties of 6-(4-chloro-3-fluorophenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene?
6-(4-chloro-3-fluorophenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene has a molecular weight of 412.86 g/mol, XLogP of 5.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-3-fluorophenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene is sourced from PubChem (CID 18933750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).