[4-[2-(4-ethoxycyclohexyl)-1,1,2,2-tetrafluoroethyl]phenyl] thiohypofluorite

C16H19F5OS — CID 54131133

IUPAC[4-[2-(4-ethoxycyclohexyl)-1,1,2,2-tetrafluoroethyl]phenyl] thiohypofluorite
SMILESCCOC1CCC(C(F)(F)C(F)(F)c2ccc(SF)cc2)CC1
InChIInChI=1S/C16H19F5OS/c1-2-22-13-7-3-11(4-8-13)15(17,18)16(19,20)12-5-9-14(23-21)10-6-12/h5-6,9-11,13H,2-4,7-8H2,1H3
InChIKeyNULRUFUPTQBXCF-UHFFFAOYSA-N
MW354.38 g/mol
LogP5.99
Rot. Bonds6

About [4-[2-(4-ethoxycyclohexyl)-1,1,2,2-tetrafluoroethyl]phenyl] thiohypofluorite

[4-[2-(4-ethoxycyclohexyl)-1,1,2,2-tetrafluoroethyl]phenyl] thiohypofluorite (PubChem CID 54131133) has the molecular formula C16H19F5OS and a molecular weight of 354.38 g/mol. Its IUPAC name is [4-[2-(4-ethoxycyclohexyl)-1,1,2,2-tetrafluoroethyl]phenyl] thiohypofluorite.

Molecular Properties

Compound Name[4-[2-(4-ethoxycyclohexyl)-1,1,2,2-tetrafluoroethyl]phenyl] thiohypofluorite
PubChem CID54131133
Molecular FormulaC16H19F5OS
Molecular Weight354.38 g/mol
Exact Mass354.11
IUPAC Name[4-[2-(4-ethoxycyclohexyl)-1,1,2,2-tetrafluoroethyl]phenyl] thiohypofluorite
SMILESCCOC1CCC(C(F)(F)C(F)(F)c2ccc(SF)cc2)CC1
InChIInChI=1S/C16H19F5OS/c1-2-22-13-7-3-11(4-8-13)15(17,18)16(19,20)12-5-9-14(23-21)10-6-12/h5-6,9-11,13H,2-4,7-8H2,1H3
InChIKeyNULRUFUPTQBXCF-UHFFFAOYSA-N
XLogP5.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.38
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-ethoxycyclohexyl)-1,1,2,2-tetrafluoroethyl]phenyl] thiohypofluorite?
The IUPAC name of [4-[2-(4-ethoxycyclohexyl)-1,1,2,2-tetrafluoroethyl]phenyl] thiohypofluorite (CID 54131133) is [4-[2-(4-ethoxycyclohexyl)-1,1,2,2-tetrafluoroethyl]phenyl] thiohypofluorite.
What is the SMILES notation for [4-[2-(4-ethoxycyclohexyl)-1,1,2,2-tetrafluoroethyl]phenyl] thiohypofluorite?
The canonical SMILES for [4-[2-(4-ethoxycyclohexyl)-1,1,2,2-tetrafluoroethyl]phenyl] thiohypofluorite is CCOC1CCC(C(F)(F)C(F)(F)c2ccc(SF)cc2)CC1.
What is the InChIKey of [4-[2-(4-ethoxycyclohexyl)-1,1,2,2-tetrafluoroethyl]phenyl] thiohypofluorite?
The InChIKey is NULRUFUPTQBXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F5OS/c1-2-22-13-7-3-11(4-8-13)15(17,18)16(19,20)12-5-9-14(23-21)10-6-12/h5-6,9-11,13H,2-4,7-8H2,1H3.
What are the key properties of [4-[2-(4-ethoxycyclohexyl)-1,1,2,2-tetrafluoroethyl]phenyl] thiohypofluorite?
[4-[2-(4-ethoxycyclohexyl)-1,1,2,2-tetrafluoroethyl]phenyl] thiohypofluorite has a molecular weight of 354.38 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-ethoxycyclohexyl)-1,1,2,2-tetrafluoroethyl]phenyl] thiohypofluorite is sourced from PubChem (CID 54131133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).