(5Z)-5-[(4-methylphenyl)sulfonylmethylidene]-2,4-diphenyl-2,4-bis(trifluoromethyl)-1,3-dioxolane

C25H18F6O4S — CID 134932226

IUPAC(5Z)-5-[(4-methylphenyl)sulfonylmethylidene]-2,4-diphenyl-2,4-bis(trifluoromethyl)-1,3-dioxolane
SMILESCc1ccc(S(=O)(=O)/C=C2\OC(c3ccccc3)(C(F)(F)F)OC2(c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C25H18F6O4S/c1-17-12-14-20(15-13-17)36(32,33)16-21-22(24(26,27)28,18-8-4-2-5-9-18)35-23(34-21,25(29,30)31)19-10-6-3-7-11-19/h2-16H,1H3/b21-16-
InChIKeyJOWQGHVQMJLZGS-PGMHBOJBSA-N
MW528.47 g/mol
LogP6.53
Rot. Bonds4

About (5Z)-5-[(4-methylphenyl)sulfonylmethylidene]-2,4-diphenyl-2,4-bis(trifluoromethyl)-1,3-dioxolane

(5Z)-5-[(4-methylphenyl)sulfonylmethylidene]-2,4-diphenyl-2,4-bis(trifluoromethyl)-1,3-dioxolane (PubChem CID 134932226) has the molecular formula C25H18F6O4S and a molecular weight of 528.47 g/mol. Its IUPAC name is (5Z)-5-[(4-methylphenyl)sulfonylmethylidene]-2,4-diphenyl-2,4-bis(trifluoromethyl)-1,3-dioxolane.

Molecular Properties

Compound Name(5Z)-5-[(4-methylphenyl)sulfonylmethylidene]-2,4-diphenyl-2,4-bis(trifluoromethyl)-1,3-dioxolane
PubChem CID134932226
Molecular FormulaC25H18F6O4S
Molecular Weight528.47 g/mol
Exact Mass528.08
IUPAC Name(5Z)-5-[(4-methylphenyl)sulfonylmethylidene]-2,4-diphenyl-2,4-bis(trifluoromethyl)-1,3-dioxolane
SMILESCc1ccc(S(=O)(=O)/C=C2\OC(c3ccccc3)(C(F)(F)F)OC2(c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C25H18F6O4S/c1-17-12-14-20(15-13-17)36(32,33)16-21-22(24(26,27)28,18-8-4-2-5-9-18)35-23(34-21,25(29,30)31)19-10-6-3-7-11-19/h2-16H,1H3/b21-16-
InChIKeyJOWQGHVQMJLZGS-PGMHBOJBSA-N
XLogP6.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.47
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5Z)-5-[(4-methylphenyl)sulfonylmethylidene]-2,4-diphenyl-2,4-bis(trifluoromethyl)-1,3-dioxolane with MolForge

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Related Compounds

US9771320, Example 73
CID 118220699
(2R,5R)-3-ethenylsulfonyl-5-methoxy-2-(trityloxymethyl)-2,5-dihydrofuran
CID 46871913
(2R,5S)-3-ethenylsulfonyl-5-methoxy-2-(trityloxymethyl)-2,5-dihydrofuran
CID 46890905
1-methyl-4-[(E)-2-[1,1,1-trifluoro-4-(4-methylphenyl)sulfonyl-2-phenylbut-3-yn-2-yl]oxyethenyl]sulfonylbenzene
CID 134932225
(2R,4S)-2-[difluoro-(4-methylphenyl)sulfonylmethyl]-5-methylidene-4-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxane
CID 164675242
2-(iodomethyl)-4-(4-methylphenyl)sulfonyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]-3H-furan
CID 164685342
2-(iodomethyl)-4-(4-methylphenyl)sulfonyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-3H-furan
CID 164685663
2-Phenyl-2-{1,1,2-trifluoro-2-[(p-tolyl)sulfanyl]ethyl}-1,3-dioxolane
CID 172052528
2-[4'-[(Difluoromethyl)thio][1,1'-biphenyl]-4-yl]-2-methyl-1,3-dioxolane
CID 18786432
2-(4-Methylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]-1-oxaspiro[4.5]dec-2-ene
CID 70200284
2-[4-(1,1,2,2,3,3-Hexafluorobutylsulfonyl)phenyl]-5-phenyl-1,3-dioxane
CID 89393947
2-[3-(4-Ethylsulfonylphenyl)-4-fluorophenyl]-4,4,5,5-tetramethyl-1,3-dioxolane
CID 90219977

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-methylphenyl)sulfonylmethylidene]-2,4-diphenyl-2,4-bis(trifluoromethyl)-1,3-dioxolane?
The IUPAC name of (5Z)-5-[(4-methylphenyl)sulfonylmethylidene]-2,4-diphenyl-2,4-bis(trifluoromethyl)-1,3-dioxolane (CID 134932226) is (5Z)-5-[(4-methylphenyl)sulfonylmethylidene]-2,4-diphenyl-2,4-bis(trifluoromethyl)-1,3-dioxolane.
What is the SMILES notation for (5Z)-5-[(4-methylphenyl)sulfonylmethylidene]-2,4-diphenyl-2,4-bis(trifluoromethyl)-1,3-dioxolane?
The canonical SMILES for (5Z)-5-[(4-methylphenyl)sulfonylmethylidene]-2,4-diphenyl-2,4-bis(trifluoromethyl)-1,3-dioxolane is Cc1ccc(S(=O)(=O)/C=C2\OC(c3ccccc3)(C(F)(F)F)OC2(c2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of (5Z)-5-[(4-methylphenyl)sulfonylmethylidene]-2,4-diphenyl-2,4-bis(trifluoromethyl)-1,3-dioxolane?
The InChIKey is JOWQGHVQMJLZGS-PGMHBOJBSA-N. The full InChI is InChI=1S/C25H18F6O4S/c1-17-12-14-20(15-13-17)36(32,33)16-21-22(24(26,27)28,18-8-4-2-5-9-18)35-23(34-21,25(29,30)31)19-10-6-3-7-11-19/h2-16H,1H3/b21-16-.
What are the key properties of (5Z)-5-[(4-methylphenyl)sulfonylmethylidene]-2,4-diphenyl-2,4-bis(trifluoromethyl)-1,3-dioxolane?
(5Z)-5-[(4-methylphenyl)sulfonylmethylidene]-2,4-diphenyl-2,4-bis(trifluoromethyl)-1,3-dioxolane has a molecular weight of 528.47 g/mol, XLogP of 6.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-methylphenyl)sulfonylmethylidene]-2,4-diphenyl-2,4-bis(trifluoromethyl)-1,3-dioxolane is sourced from PubChem (CID 134932226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).