2,2,2-trifluoroethyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite

C8H2F14O3S — CID 87155444

IUPAC2,2,2-trifluoroethyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite
SMILESO=S(OCC(F)(F)F)OC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C8H2F14O3S/c9-2(10,11)1-24-26(23)25-8(22)6(18,19)4(14,15)3(12,13)5(16,17)7(8,20)21/h1H2
InChIKeyUYUUSPCWNYUGHT-UHFFFAOYSA-N
MW444.14 g/mol
LogP4.02
Rot. Bonds4

About 2,2,2-trifluoroethyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite

2,2,2-trifluoroethyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite (PubChem CID 87155444) has the molecular formula C8H2F14O3S and a molecular weight of 444.14 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite
PubChem CID87155444
Molecular FormulaC8H2F14O3S
Molecular Weight444.14 g/mol
Exact Mass443.95
IUPAC Name2,2,2-trifluoroethyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite
SMILESO=S(OCC(F)(F)F)OC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C8H2F14O3S/c9-2(10,11)1-24-26(23)25-8(22)6(18,19)4(14,15)3(12,13)5(16,17)7(8,20)21/h1H2
InChIKeyUYUUSPCWNYUGHT-UHFFFAOYSA-N
XLogP4.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.14
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2,2,2-trifluoroethyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite?
The IUPAC name of 2,2,2-trifluoroethyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite (CID 87155444) is 2,2,2-trifluoroethyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite.
What is the SMILES notation for 2,2,2-trifluoroethyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite?
The canonical SMILES for 2,2,2-trifluoroethyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite is O=S(OCC(F)(F)F)OC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite?
The InChIKey is UYUUSPCWNYUGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2F14O3S/c9-2(10,11)1-24-26(23)25-8(22)6(18,19)4(14,15)3(12,13)5(16,17)7(8,20)21/h1H2.
What are the key properties of 2,2,2-trifluoroethyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite?
2,2,2-trifluoroethyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite has a molecular weight of 444.14 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite is sourced from PubChem (CID 87155444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).