ethene;1-(4-methylsulfinylphenyl)-4-(4,4,4-trifluorobutyl)benzene

C19H21F3OS — CID 142845999

IUPACethene;1-(4-methylsulfinylphenyl)-4-(4,4,4-trifluorobutyl)benzene
SMILESC=C.CS(=O)c1ccc(-c2ccc(CCCC(F)(F)F)cc2)cc1
InChIInChI=1S/C17H17F3OS.C2H4/c1-22(21)16-10-8-15(9-11-16)14-6-4-13(5-7-14)3-2-12-17(18,19)20;1-2/h4-11H,2-3,12H2,1H3;1-2H2
InChIKeyRLBCCNPGAXFYBT-UHFFFAOYSA-N
MW354.44 g/mol
LogP5.78
Rot. Bonds5

About ethene;1-(4-methylsulfinylphenyl)-4-(4,4,4-trifluorobutyl)benzene

ethene;1-(4-methylsulfinylphenyl)-4-(4,4,4-trifluorobutyl)benzene (PubChem CID 142845999) has the molecular formula C19H21F3OS and a molecular weight of 354.44 g/mol. Its IUPAC name is ethene;1-(4-methylsulfinylphenyl)-4-(4,4,4-trifluorobutyl)benzene.

Molecular Properties

Compound Nameethene;1-(4-methylsulfinylphenyl)-4-(4,4,4-trifluorobutyl)benzene
PubChem CID142845999
Molecular FormulaC19H21F3OS
Molecular Weight354.44 g/mol
Exact Mass354.13
IUPAC Nameethene;1-(4-methylsulfinylphenyl)-4-(4,4,4-trifluorobutyl)benzene
SMILESC=C.CS(=O)c1ccc(-c2ccc(CCCC(F)(F)F)cc2)cc1
InChIInChI=1S/C17H17F3OS.C2H4/c1-22(21)16-10-8-15(9-11-16)14-6-4-13(5-7-14)3-2-12-17(18,19)20;1-2/h4-11H,2-3,12H2,1H3;1-2H2
InChIKeyRLBCCNPGAXFYBT-UHFFFAOYSA-N
XLogP5.78
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.44
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(S)-2-methyl-N-[2,2,2-trifluoro-1-[4-(5,5,5-trifluoropentyl)phenyl]ethylidene]propane-2-sulfinamide
CID 154506647
1-methylsulfanyl-4-(4-methylsulfinylphenyl)benzene
CID 85239919
1-butyl-4-(4-butylphenyl)sulfinylbenzene
CID 67534352
dichloroplatinum;ethene;1-methyl-4-methylsulfinylbenzene
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CID 170059599
1-hexa-1,3,5-trien-3-yl-4-(4,4,4-trifluorobutyl)benzene
CID 123278039
1-ethyl-4-[4-(4,4,4-trifluorobutoxy)phenyl]benzene
CID 18335308
ethane;4-[3-[4-[4-[3-(4-hydroxyphenyl)propyl]phenyl]phenyl]propyl]phenol
CID 91387150
2-(4,4,4-trifluorobutyl)naphthalene
CID 91307122
1-tert-butyl-N-hydroxy-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxamide
CID 10075568
1-isocyanato-4-(10,10,10-trifluorodecyl)benzene
CID 150888891
1-(trifluoromethyl)-4-(4-undecylphenyl)benzene
CID 19095048

Frequently Asked Questions

What is the IUPAC name of ethene;1-(4-methylsulfinylphenyl)-4-(4,4,4-trifluorobutyl)benzene?
The IUPAC name of ethene;1-(4-methylsulfinylphenyl)-4-(4,4,4-trifluorobutyl)benzene (CID 142845999) is ethene;1-(4-methylsulfinylphenyl)-4-(4,4,4-trifluorobutyl)benzene.
What is the SMILES notation for ethene;1-(4-methylsulfinylphenyl)-4-(4,4,4-trifluorobutyl)benzene?
The canonical SMILES for ethene;1-(4-methylsulfinylphenyl)-4-(4,4,4-trifluorobutyl)benzene is C=C.CS(=O)c1ccc(-c2ccc(CCCC(F)(F)F)cc2)cc1.
What is the InChIKey of ethene;1-(4-methylsulfinylphenyl)-4-(4,4,4-trifluorobutyl)benzene?
The InChIKey is RLBCCNPGAXFYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3OS.C2H4/c1-22(21)16-10-8-15(9-11-16)14-6-4-13(5-7-14)3-2-12-17(18,19)20;1-2/h4-11H,2-3,12H2,1H3;1-2H2.
What are the key properties of ethene;1-(4-methylsulfinylphenyl)-4-(4,4,4-trifluorobutyl)benzene?
ethene;1-(4-methylsulfinylphenyl)-4-(4,4,4-trifluorobutyl)benzene has a molecular weight of 354.44 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;1-(4-methylsulfinylphenyl)-4-(4,4,4-trifluorobutyl)benzene is sourced from PubChem (CID 142845999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).