[4-[1,1,2,2-tetrafluoro-2-(4-hexylphenyl)ethyl]phenyl] thiohypofluorite

C20H21F5S — CID 54525557

IUPAC[4-[1,1,2,2-tetrafluoro-2-(4-hexylphenyl)ethyl]phenyl] thiohypofluorite
SMILESCCCCCCc1ccc(C(F)(F)C(F)(F)c2ccc(SF)cc2)cc1
InChIInChI=1S/C20H21F5S/c1-2-3-4-5-6-15-7-9-16(10-8-15)19(21,22)20(23,24)17-11-13-18(26-25)14-12-17/h7-14H,2-6H2,1H3
InChIKeyYSWFEZKHOVKHIU-UHFFFAOYSA-N
MW388.45 g/mol
LogP7.67
Rot. Bonds9

About [4-[1,1,2,2-tetrafluoro-2-(4-hexylphenyl)ethyl]phenyl] thiohypofluorite

[4-[1,1,2,2-tetrafluoro-2-(4-hexylphenyl)ethyl]phenyl] thiohypofluorite (PubChem CID 54525557) has the molecular formula C20H21F5S and a molecular weight of 388.45 g/mol. Its IUPAC name is [4-[1,1,2,2-tetrafluoro-2-(4-hexylphenyl)ethyl]phenyl] thiohypofluorite.

Molecular Properties

Compound Name[4-[1,1,2,2-tetrafluoro-2-(4-hexylphenyl)ethyl]phenyl] thiohypofluorite
PubChem CID54525557
Molecular FormulaC20H21F5S
Molecular Weight388.45 g/mol
Exact Mass388.13
IUPAC Name[4-[1,1,2,2-tetrafluoro-2-(4-hexylphenyl)ethyl]phenyl] thiohypofluorite
SMILESCCCCCCc1ccc(C(F)(F)C(F)(F)c2ccc(SF)cc2)cc1
InChIInChI=1S/C20H21F5S/c1-2-3-4-5-6-15-7-9-16(10-8-15)19(21,22)20(23,24)17-11-13-18(26-25)14-12-17/h7-14H,2-6H2,1H3
InChIKeyYSWFEZKHOVKHIU-UHFFFAOYSA-N
XLogP7.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.45
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-tetradecyl-4-(trifluoromethyl)benzene
CID 15527477
1-tert-butyl-4-undecylbenzene
CID 162402478
1-(trifluoromethyl)-4-(4-undecylphenyl)benzene
CID 19095048
1-[difluoro-(4-pentylphenyl)methyl]-4-propylbenzene
CID 20705616
1-(1,1-difluoroethyl)-4-(4-octylphenyl)benzene
CID 23188558
1-butyl-4-nonylbenzene
CID 59545302
(4-dodecylphenyl) thiohypochlorite
CID 71324332
(4-undecylphenyl) thiohypochlorite
CID 144733543
1-[difluoro-(4-hexylphenoxy)methyl]-4-[difluoro-(4-pentylphenoxy)methyl]benzene
CID 70178127
1-[difluoro-(4-heptylphenoxy)methyl]-4-[difluoro-(4-nonylphenoxy)methyl]benzene
CID 70177776
1-butyl-4-[[4-[difluoro-(4-heptylphenoxy)methyl]phenyl]-difluoromethoxy]benzene
CID 70176932
1-hexyl-4-(trimethoxymethyl)benzene
CID 15918565

Frequently Asked Questions

What is the IUPAC name of [4-[1,1,2,2-tetrafluoro-2-(4-hexylphenyl)ethyl]phenyl] thiohypofluorite?
The IUPAC name of [4-[1,1,2,2-tetrafluoro-2-(4-hexylphenyl)ethyl]phenyl] thiohypofluorite (CID 54525557) is [4-[1,1,2,2-tetrafluoro-2-(4-hexylphenyl)ethyl]phenyl] thiohypofluorite.
What is the SMILES notation for [4-[1,1,2,2-tetrafluoro-2-(4-hexylphenyl)ethyl]phenyl] thiohypofluorite?
The canonical SMILES for [4-[1,1,2,2-tetrafluoro-2-(4-hexylphenyl)ethyl]phenyl] thiohypofluorite is CCCCCCc1ccc(C(F)(F)C(F)(F)c2ccc(SF)cc2)cc1.
What is the InChIKey of [4-[1,1,2,2-tetrafluoro-2-(4-hexylphenyl)ethyl]phenyl] thiohypofluorite?
The InChIKey is YSWFEZKHOVKHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F5S/c1-2-3-4-5-6-15-7-9-16(10-8-15)19(21,22)20(23,24)17-11-13-18(26-25)14-12-17/h7-14H,2-6H2,1H3.
What are the key properties of [4-[1,1,2,2-tetrafluoro-2-(4-hexylphenyl)ethyl]phenyl] thiohypofluorite?
[4-[1,1,2,2-tetrafluoro-2-(4-hexylphenyl)ethyl]phenyl] thiohypofluorite has a molecular weight of 388.45 g/mol, XLogP of 7.67, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1,1,2,2-tetrafluoro-2-(4-hexylphenyl)ethyl]phenyl] thiohypofluorite is sourced from PubChem (CID 54525557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).