5-[difluoro(phenylsulfanyl)methyl]-5-[(E)-4-(4-methylphenyl)but-3-enyl]oxolan-2-one

C22H22F2O2S — CID 73056727

IUPAC5-[difluoro(phenylsulfanyl)methyl]-5-[(E)-4-(4-methylphenyl)but-3-enyl]oxolan-2-one
SMILESCc1ccc(/C=C/CCC2(C(F)(F)Sc3ccccc3)CCC(=O)O2)cc1
InChIInChI=1S/C22H22F2O2S/c1-17-10-12-18(13-11-17)7-5-6-15-21(16-14-20(25)26-21)22(23,24)27-19-8-3-2-4-9-19/h2-5,7-13H,6,14-16H2,1H3/b7-5+
InChIKeyNZBPJNFULPCDRI-FNORWQNLSA-N
MW388.48 g/mol
LogP6.25
Rot. Bonds7

About 5-[difluoro(phenylsulfanyl)methyl]-5-[(E)-4-(4-methylphenyl)but-3-enyl]oxolan-2-one

5-[difluoro(phenylsulfanyl)methyl]-5-[(E)-4-(4-methylphenyl)but-3-enyl]oxolan-2-one (PubChem CID 73056727) has the molecular formula C22H22F2O2S and a molecular weight of 388.48 g/mol. Its IUPAC name is 5-[difluoro(phenylsulfanyl)methyl]-5-[(E)-4-(4-methylphenyl)but-3-enyl]oxolan-2-one.

Molecular Properties

Compound Name5-[difluoro(phenylsulfanyl)methyl]-5-[(E)-4-(4-methylphenyl)but-3-enyl]oxolan-2-one
PubChem CID73056727
Molecular FormulaC22H22F2O2S
Molecular Weight388.48 g/mol
Exact Mass388.13
IUPAC Name5-[difluoro(phenylsulfanyl)methyl]-5-[(E)-4-(4-methylphenyl)but-3-enyl]oxolan-2-one
SMILESCc1ccc(/C=C/CCC2(C(F)(F)Sc3ccccc3)CCC(=O)O2)cc1
InChIInChI=1S/C22H22F2O2S/c1-17-10-12-18(13-11-17)7-5-6-15-21(16-14-20(25)26-21)22(23,24)27-19-8-3-2-4-9-19/h2-5,7-13H,6,14-16H2,1H3/b7-5+
InChIKeyNZBPJNFULPCDRI-FNORWQNLSA-N
XLogP6.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.48
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-[difluoro(phenylsulfanyl)methyl]-5-[(E)-4-(4-methylphenyl)but-3-enyl]oxolan-2-one with MolForge

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Related Compounds

Tert-butyl 2-(4-phenylphenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate
CID 126961896
Tert-butyl 2,2-difluoro-4-phenyl-7-thiophen-3-ylhept-4-enoate
CID 154720787
Ethyl 2,2-difluoro-4-phenyl-4-phenylsulfanylbutanoate
CID 177849913
Ethyl 2-(benzenesulfinyl)-2-fluoro-3-phenylpropanoate
CID 10936104
3-(4-Fluorophenyl)-5,5-dimethyl-4-(4-methylsulfanylphenyl)oxolan-2-one
CID 18400187
3-[4-[2-[3-Methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]phenyl]propanoic acid
CID 21986291
Methyl 3-[4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]phenyl]propanoate
CID 21986410
(4-Methylphenyl)-diphenylsulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
CID 22345000
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanoate;tris(4-methylphenyl)sulfanium
CID 22345043
Ethyl 4-(3-(trifluoromethyl)phenylthio)cyclohexanecarboxylate
CID 67054663
Bis(4-methylphenyl)-phenylsulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
CID 87756624
Tert-butyl 2-(benzenesulfonyl)-2-fluoro-2-[4-(trifluoromethyl)phenyl]acetate
CID 140204262

Frequently Asked Questions

What is the IUPAC name of 5-[difluoro(phenylsulfanyl)methyl]-5-[(E)-4-(4-methylphenyl)but-3-enyl]oxolan-2-one?
The IUPAC name of 5-[difluoro(phenylsulfanyl)methyl]-5-[(E)-4-(4-methylphenyl)but-3-enyl]oxolan-2-one (CID 73056727) is 5-[difluoro(phenylsulfanyl)methyl]-5-[(E)-4-(4-methylphenyl)but-3-enyl]oxolan-2-one.
What is the SMILES notation for 5-[difluoro(phenylsulfanyl)methyl]-5-[(E)-4-(4-methylphenyl)but-3-enyl]oxolan-2-one?
The canonical SMILES for 5-[difluoro(phenylsulfanyl)methyl]-5-[(E)-4-(4-methylphenyl)but-3-enyl]oxolan-2-one is Cc1ccc(/C=C/CCC2(C(F)(F)Sc3ccccc3)CCC(=O)O2)cc1.
What is the InChIKey of 5-[difluoro(phenylsulfanyl)methyl]-5-[(E)-4-(4-methylphenyl)but-3-enyl]oxolan-2-one?
The InChIKey is NZBPJNFULPCDRI-FNORWQNLSA-N. The full InChI is InChI=1S/C22H22F2O2S/c1-17-10-12-18(13-11-17)7-5-6-15-21(16-14-20(25)26-21)22(23,24)27-19-8-3-2-4-9-19/h2-5,7-13H,6,14-16H2,1H3/b7-5+.
What are the key properties of 5-[difluoro(phenylsulfanyl)methyl]-5-[(E)-4-(4-methylphenyl)but-3-enyl]oxolan-2-one?
5-[difluoro(phenylsulfanyl)methyl]-5-[(E)-4-(4-methylphenyl)but-3-enyl]oxolan-2-one has a molecular weight of 388.48 g/mol, XLogP of 6.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[difluoro(phenylsulfanyl)methyl]-5-[(E)-4-(4-methylphenyl)but-3-enyl]oxolan-2-one is sourced from PubChem (CID 73056727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).