6-(4-bromo-3-methylphenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene

C21H19BrF2O2S — CID 18934042

IUPAC6-(4-bromo-3-methylphenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene
SMILESCc1cc(C2=C(c3ccc(S(=O)(=O)C(F)F)cc3)CC3(CC3)C2)ccc1Br
InChIInChI=1S/C21H19BrF2O2S/c1-13-10-15(4-7-19(13)22)18-12-21(8-9-21)11-17(18)14-2-5-16(6-3-14)27(25,26)20(23)24/h2-7,10,20H,8-9,11-12H2,1H3
InChIKeyFSIMMSYTZVBDAD-UHFFFAOYSA-N
MW453.35 g/mol
LogP6.24
Rot. Bonds4

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

6-(4-bromo-3-methylphenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene (PubChem CID 18934042) has the molecular formula C21H19BrF2O2S and a molecular weight of 453.35 g/mol. Its IUPAC name is 6-(4-bromo-3-methylphenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene.

Molecular Properties

Compound Name6-(4-bromo-3-methylphenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene
PubChem CID18934042
Molecular FormulaC21H19BrF2O2S
Molecular Weight453.35 g/mol
Exact Mass452.03
IUPAC Name6-(4-bromo-3-methylphenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene
SMILESCc1cc(C2=C(c3ccc(S(=O)(=O)C(F)F)cc3)CC3(CC3)C2)ccc1Br
InChIInChI=1S/C21H19BrF2O2S/c1-13-10-15(4-7-19(13)22)18-12-21(8-9-21)11-17(18)14-2-5-16(6-3-14)27(25,26)20(23)24/h2-7,10,20H,8-9,11-12H2,1H3
InChIKeyFSIMMSYTZVBDAD-UHFFFAOYSA-N
XLogP6.24
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.35
LogP ≤ 56.24
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-(4-chloro-3-fluorophenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene
CID 18933750
6-(3,4-dichlorophenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene
CID 18934062
5-[4-(difluoromethylsulfonyl)phenyl]-6-(2,3,4-tribromo-4-methoxycyclohexa-1,5-dien-1-yl)spiro[2.4]hept-5-ene
CID 67570608
5-[4-(difluoromethylsulfonyl)phenyl]-6-(2,4,5-trifluoro-4-methoxycyclohexa-1,5-dien-1-yl)spiro[2.4]hept-5-ene
CID 67571155
4-[6-(4-methylphenyl)spiro[3.4]oct-6-en-7-yl]benzenesulfonamide
CID 18934094
1-(difluoromethylsulfonyl)-4-methylbenzene;fluoromethane
CID 143485097
[4-[6-(4-methoxy-3-methylphenyl)spiro[2.4]hept-5-en-5-yl]phenyl]methanesulfonamide
CID 139746253
6-(3-chloro-4-fluorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene;ethane
CID 142174476
6-[5-(4-methylphenyl)spiro[2.4]hept-5-en-6-yl]pyridine-3-sulfonamide
CID 18933712
6-(4-iodophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
CID 18933968
1-bromo-4-(difluoromethylsulfonyl)benzene
CID 19959949
6-(3,4-dimethoxyphenyl)-5-[4-(fluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene
CID 18933991

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-3-methylphenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene?
The IUPAC name of 6-(4-bromo-3-methylphenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene (CID 18934042) is 6-(4-bromo-3-methylphenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene.
What is the SMILES notation for 6-(4-bromo-3-methylphenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene?
The canonical SMILES for 6-(4-bromo-3-methylphenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene is Cc1cc(C2=C(c3ccc(S(=O)(=O)C(F)F)cc3)CC3(CC3)C2)ccc1Br.
What is the InChIKey of 6-(4-bromo-3-methylphenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene?
The InChIKey is FSIMMSYTZVBDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrF2O2S/c1-13-10-15(4-7-19(13)22)18-12-21(8-9-21)11-17(18)14-2-5-16(6-3-14)27(25,26)20(23)24/h2-7,10,20H,8-9,11-12H2,1H3.
What are the key properties of 6-(4-bromo-3-methylphenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene?
6-(4-bromo-3-methylphenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene has a molecular weight of 453.35 g/mol, XLogP of 6.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromo-3-methylphenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene is sourced from PubChem (CID 18934042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).