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

C22H31F5OS — CID 54103759

IUPAC[4-[1,1,2,2-tetrafluoro-2-(4-octoxycyclohexyl)ethyl]phenyl] thiohypofluorite
SMILESCCCCCCCCOC1CCC(C(F)(F)C(F)(F)c2ccc(SF)cc2)CC1
InChIInChI=1S/C22H31F5OS/c1-2-3-4-5-6-7-16-28-19-12-8-17(9-13-19)21(23,24)22(25,26)18-10-14-20(29-27)15-11-18/h10-11,14-15,17,19H,2-9,12-13,16H2,1H3
InChIKeyNCHROVUHIQYIJY-UHFFFAOYSA-N
MW438.55 g/mol
LogP8.33
Rot. Bonds12

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

[4-[1,1,2,2-tetrafluoro-2-(4-octoxycyclohexyl)ethyl]phenyl] thiohypofluorite (PubChem CID 54103759) has the molecular formula C22H31F5OS and a molecular weight of 438.55 g/mol. Its IUPAC name is [4-[1,1,2,2-tetrafluoro-2-(4-octoxycyclohexyl)ethyl]phenyl] thiohypofluorite.

Molecular Properties

Compound Name[4-[1,1,2,2-tetrafluoro-2-(4-octoxycyclohexyl)ethyl]phenyl] thiohypofluorite
PubChem CID54103759
Molecular FormulaC22H31F5OS
Molecular Weight438.55 g/mol
Exact Mass438.20
IUPAC Name[4-[1,1,2,2-tetrafluoro-2-(4-octoxycyclohexyl)ethyl]phenyl] thiohypofluorite
SMILESCCCCCCCCOC1CCC(C(F)(F)C(F)(F)c2ccc(SF)cc2)CC1
InChIInChI=1S/C22H31F5OS/c1-2-3-4-5-6-7-16-28-19-12-8-17(9-13-19)21(23,24)22(25,26)18-10-14-20(29-27)15-11-18/h10-11,14-15,17,19H,2-9,12-13,16H2,1H3
InChIKeyNCHROVUHIQYIJY-UHFFFAOYSA-N
XLogP8.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

4-[2,2-Difluoro-2-(4-propoxycyclohexyl)ethyl]-1,2-difluorobenzene
CID 18344312
4-[2,2-Difluoro-2-(4-propoxycyclohexyl)ethyl]-2-fluoro-1-methylbenzene
CID 18344313
Pentafluoro-[4-(4-hexoxy-1-bicyclo[2.2.2]octanyl)phenyl]-lambda6-sulfane
CID 19993081
Pentafluoro-[4-(4-pentoxy-1-bicyclo[2.2.2]octanyl)phenyl]-lambda6-sulfane
CID 19993333
[4-(4-Ethoxy-1-bicyclo[2.2.2]octanyl)phenyl]-pentafluoro-lambda6-sulfane
CID 53681604
[4-[1,1,2,2-Tetrafluoro-2-(4-hexoxycyclohexyl)ethyl]phenyl] thiohypofluorite
CID 53687364
Pentafluoro-[4-[2-(4-heptoxycyclohexyl)ethyl]phenyl]-lambda6-sulfane
CID 53703116
[4-[1,1,2,2-Tetrafluoro-2-(4-propoxycyclohexyl)ethyl]phenyl] thiohypofluorite
CID 53801573
Pentafluoro-[4-[2-(4-propoxycyclohexyl)ethyl]phenyl]-lambda6-sulfane
CID 53942689
[4-[2-(4-Ethoxycyclohexyl)ethyl]phenyl]-pentafluoro-lambda6-sulfane
CID 53995978
[4-(4-Butoxy-1-bicyclo[2.2.2]octanyl)phenyl]-pentafluoro-lambda6-sulfane
CID 54037175
[4-[1,1,2,2-Tetrafluoro-2-(4-heptoxycyclohexyl)ethyl]phenyl] thiohypofluorite
CID 54113312

Frequently Asked Questions

What is the IUPAC name of [4-[1,1,2,2-tetrafluoro-2-(4-octoxycyclohexyl)ethyl]phenyl] thiohypofluorite?
The IUPAC name of [4-[1,1,2,2-tetrafluoro-2-(4-octoxycyclohexyl)ethyl]phenyl] thiohypofluorite (CID 54103759) is [4-[1,1,2,2-tetrafluoro-2-(4-octoxycyclohexyl)ethyl]phenyl] thiohypofluorite.
What is the SMILES notation for [4-[1,1,2,2-tetrafluoro-2-(4-octoxycyclohexyl)ethyl]phenyl] thiohypofluorite?
The canonical SMILES for [4-[1,1,2,2-tetrafluoro-2-(4-octoxycyclohexyl)ethyl]phenyl] thiohypofluorite is CCCCCCCCOC1CCC(C(F)(F)C(F)(F)c2ccc(SF)cc2)CC1.
What is the InChIKey of [4-[1,1,2,2-tetrafluoro-2-(4-octoxycyclohexyl)ethyl]phenyl] thiohypofluorite?
The InChIKey is NCHROVUHIQYIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F5OS/c1-2-3-4-5-6-7-16-28-19-12-8-17(9-13-19)21(23,24)22(25,26)18-10-14-20(29-27)15-11-18/h10-11,14-15,17,19H,2-9,12-13,16H2,1H3.
What are the key properties of [4-[1,1,2,2-tetrafluoro-2-(4-octoxycyclohexyl)ethyl]phenyl] thiohypofluorite?
[4-[1,1,2,2-tetrafluoro-2-(4-octoxycyclohexyl)ethyl]phenyl] thiohypofluorite has a molecular weight of 438.55 g/mol, XLogP of 8.33, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1,1,2,2-tetrafluoro-2-(4-octoxycyclohexyl)ethyl]phenyl] thiohypofluorite is sourced from PubChem (CID 54103759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).