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

C21H29F5OS — CID 54113312

IUPAC[4-[1,1,2,2-tetrafluoro-2-(4-heptoxycyclohexyl)ethyl]phenyl] thiohypofluorite
SMILESCCCCCCCOC1CCC(C(F)(F)C(F)(F)c2ccc(SF)cc2)CC1
InChIInChI=1S/C21H29F5OS/c1-2-3-4-5-6-15-27-18-11-7-16(8-12-18)20(22,23)21(24,25)17-9-13-19(28-26)14-10-17/h9-10,13-14,16,18H,2-8,11-12,15H2,1H3
InChIKeyNIPNAENSSDWJPN-UHFFFAOYSA-N
MW424.52 g/mol
LogP7.94
Rot. Bonds11

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

[4-[1,1,2,2-tetrafluoro-2-(4-heptoxycyclohexyl)ethyl]phenyl] thiohypofluorite (PubChem CID 54113312) has the molecular formula C21H29F5OS and a molecular weight of 424.52 g/mol. Its IUPAC name is [4-[1,1,2,2-tetrafluoro-2-(4-heptoxycyclohexyl)ethyl]phenyl] thiohypofluorite.

Molecular Properties

Compound Name[4-[1,1,2,2-tetrafluoro-2-(4-heptoxycyclohexyl)ethyl]phenyl] thiohypofluorite
PubChem CID54113312
Molecular FormulaC21H29F5OS
Molecular Weight424.52 g/mol
Exact Mass424.19
IUPAC Name[4-[1,1,2,2-tetrafluoro-2-(4-heptoxycyclohexyl)ethyl]phenyl] thiohypofluorite
SMILESCCCCCCCOC1CCC(C(F)(F)C(F)(F)c2ccc(SF)cc2)CC1
InChIInChI=1S/C21H29F5OS/c1-2-3-4-5-6-15-27-18-11-7-16(8-12-18)20(22,23)21(24,25)17-9-13-19(28-26)14-10-17/h9-10,13-14,16,18H,2-8,11-12,15H2,1H3
InChIKeyNIPNAENSSDWJPN-UHFFFAOYSA-N
XLogP7.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.52
LogP ≤ 57.94
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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Frequently Asked Questions

What is the IUPAC name of [4-[1,1,2,2-tetrafluoro-2-(4-heptoxycyclohexyl)ethyl]phenyl] thiohypofluorite?
The IUPAC name of [4-[1,1,2,2-tetrafluoro-2-(4-heptoxycyclohexyl)ethyl]phenyl] thiohypofluorite (CID 54113312) is [4-[1,1,2,2-tetrafluoro-2-(4-heptoxycyclohexyl)ethyl]phenyl] thiohypofluorite.
What is the SMILES notation for [4-[1,1,2,2-tetrafluoro-2-(4-heptoxycyclohexyl)ethyl]phenyl] thiohypofluorite?
The canonical SMILES for [4-[1,1,2,2-tetrafluoro-2-(4-heptoxycyclohexyl)ethyl]phenyl] thiohypofluorite is CCCCCCCOC1CCC(C(F)(F)C(F)(F)c2ccc(SF)cc2)CC1.
What is the InChIKey of [4-[1,1,2,2-tetrafluoro-2-(4-heptoxycyclohexyl)ethyl]phenyl] thiohypofluorite?
The InChIKey is NIPNAENSSDWJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F5OS/c1-2-3-4-5-6-15-27-18-11-7-16(8-12-18)20(22,23)21(24,25)17-9-13-19(28-26)14-10-17/h9-10,13-14,16,18H,2-8,11-12,15H2,1H3.
What are the key properties of [4-[1,1,2,2-tetrafluoro-2-(4-heptoxycyclohexyl)ethyl]phenyl] thiohypofluorite?
[4-[1,1,2,2-tetrafluoro-2-(4-heptoxycyclohexyl)ethyl]phenyl] thiohypofluorite has a molecular weight of 424.52 g/mol, XLogP of 7.94, 11 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-heptoxycyclohexyl)ethyl]phenyl] thiohypofluorite is sourced from PubChem (CID 54113312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).