6-(3,4-dibromophenyl)-5-[4-(fluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene

C20H15Br2FO2S — CID 22907385

IUPAC6-(3,4-dibromophenyl)-5-[4-(fluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene
SMILESO=S(=O)(CF)c1ccc(C2=CC3(C=C2c2ccc(Br)c(Br)c2)CC3)cc1
InChIInChI=1S/C20H15Br2FO2S/c21-18-6-3-14(9-19(18)22)17-11-20(7-8-20)10-16(17)13-1-4-15(5-2-13)26(24,25)12-23/h1-6,9-11H,7-8,12H2
InChIKeyLMWFCTBFTRYLIR-UHFFFAOYSA-N
MW498.21 g/mol
LogP6.17
Rot. Bonds4

About 6-(3,4-dibromophenyl)-5-[4-(fluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene

6-(3,4-dibromophenyl)-5-[4-(fluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene (PubChem CID 22907385) has the molecular formula C20H15Br2FO2S and a molecular weight of 498.21 g/mol. Its IUPAC name is 6-(3,4-dibromophenyl)-5-[4-(fluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene.

Molecular Properties

Compound Name6-(3,4-dibromophenyl)-5-[4-(fluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene
PubChem CID22907385
Molecular FormulaC20H15Br2FO2S
Molecular Weight498.21 g/mol
Exact Mass495.91
IUPAC Name6-(3,4-dibromophenyl)-5-[4-(fluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene
SMILESO=S(=O)(CF)c1ccc(C2=CC3(C=C2c2ccc(Br)c(Br)c2)CC3)cc1
InChIInChI=1S/C20H15Br2FO2S/c21-18-6-3-14(9-19(18)22)17-11-20(7-8-20)10-16(17)13-1-4-15(5-2-13)26(24,25)12-23/h1-6,9-11H,7-8,12H2
InChIKeyLMWFCTBFTRYLIR-UHFFFAOYSA-N
XLogP6.17
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.21
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-[4-bromo-3-(trifluoromethyl)phenyl]-5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene
CID 22907677
5-[4-(difluoromethylsulfonyl)phenyl]-6-(3,4-difluorophenyl)spiro[2.4]hepta-4,6-diene
CID 22909322
4-[6-(4-chlorophenyl)spiro[2.4]hepta-4,6-dien-5-yl]benzenesulfonamide
CID 22907557
6-(3,4-difluorophenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene
CID 22909335
6-(3,4-dimethylphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene
CID 22907400
4-[6-(4-sulfanylphenyl)spiro[3.4]octa-5,7-dien-7-yl]benzenesulfonamide
CID 22907352
5-[4-(methoxymethyl)phenyl]-6-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene
CID 22909325
2-(18F)fluoroethyl 3,4-dibromobenzenesulfonate
CID 11667659
4-[5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-dien-6-yl]pyridine
CID 22907457
6-(3-chloro-4-methoxyphenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene
CID 22907600
4-(3-pyridin-4-ylspiro[4.4]nona-1,3-dien-2-yl)benzenesulfonamide
CID 22907574
4-(6-pyridin-2-ylspiro[2.4]hepta-4,6-dien-5-yl)benzenesulfonamide
CID 22907514

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dibromophenyl)-5-[4-(fluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene?
The IUPAC name of 6-(3,4-dibromophenyl)-5-[4-(fluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene (CID 22907385) is 6-(3,4-dibromophenyl)-5-[4-(fluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene.
What is the SMILES notation for 6-(3,4-dibromophenyl)-5-[4-(fluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene?
The canonical SMILES for 6-(3,4-dibromophenyl)-5-[4-(fluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene is O=S(=O)(CF)c1ccc(C2=CC3(C=C2c2ccc(Br)c(Br)c2)CC3)cc1.
What is the InChIKey of 6-(3,4-dibromophenyl)-5-[4-(fluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene?
The InChIKey is LMWFCTBFTRYLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Br2FO2S/c21-18-6-3-14(9-19(18)22)17-11-20(7-8-20)10-16(17)13-1-4-15(5-2-13)26(24,25)12-23/h1-6,9-11H,7-8,12H2.
What are the key properties of 6-(3,4-dibromophenyl)-5-[4-(fluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene?
6-(3,4-dibromophenyl)-5-[4-(fluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene has a molecular weight of 498.21 g/mol, XLogP of 6.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dibromophenyl)-5-[4-(fluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene is sourced from PubChem (CID 22907385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).