cycloocta-1,3-diene;ethane;rhodium;trifluoromethanesulfonate

C11H18F3O3RhS- — CID 158864443

IUPACcycloocta-1,3-diene;ethane;rhodium;trifluoromethanesulfonate
SMILESC1=CCCCCC=C1.CC.O=S(=O)([O-])C(F)(F)F.[Rh]
InChIInChI=1S/C8H12.C2H6.CHF3O3S.Rh/c1-2-4-6-8-7-5-3-1;1-2;2-1(3,4)8(5,6)7;/h1-4H,5-8H2;1-2H3;(H,5,6,7);/p-1
InChIKeyPYXFPZCPSINHFF-UHFFFAOYSA-M
MW390.23 g/mol
LogP3.75
Rot. Bonds

About cycloocta-1,3-diene;ethane;rhodium;trifluoromethanesulfonate

cycloocta-1,3-diene;ethane;rhodium;trifluoromethanesulfonate (PubChem CID 158864443) has the molecular formula C11H18F3O3RhS- and a molecular weight of 390.23 g/mol. Its IUPAC name is cycloocta-1,3-diene;ethane;rhodium;trifluoromethanesulfonate.

Molecular Properties

Compound Namecycloocta-1,3-diene;ethane;rhodium;trifluoromethanesulfonate
PubChem CID158864443
Molecular FormulaC11H18F3O3RhS-
Molecular Weight390.23 g/mol
Exact Mass390.00
IUPAC Namecycloocta-1,3-diene;ethane;rhodium;trifluoromethanesulfonate
SMILESC1=CCCCCC=C1.CC.O=S(=O)([O-])C(F)(F)F.[Rh]
InChIInChI=1S/C8H12.C2H6.CHF3O3S.Rh/c1-2-4-6-8-7-5-3-1;1-2;2-1(3,4)8(5,6)7;/h1-4H,5-8H2;1-2H3;(H,5,6,7);/p-1
InChIKeyPYXFPZCPSINHFF-UHFFFAOYSA-M
XLogP3.75
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.23
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cycloocta-1,3-diene;ethane;rhodium;trifluoromethanesulfonate?
The IUPAC name of cycloocta-1,3-diene;ethane;rhodium;trifluoromethanesulfonate (CID 158864443) is cycloocta-1,3-diene;ethane;rhodium;trifluoromethanesulfonate.
What is the SMILES notation for cycloocta-1,3-diene;ethane;rhodium;trifluoromethanesulfonate?
The canonical SMILES for cycloocta-1,3-diene;ethane;rhodium;trifluoromethanesulfonate is C1=CCCCCC=C1.CC.O=S(=O)([O-])C(F)(F)F.[Rh].
What is the InChIKey of cycloocta-1,3-diene;ethane;rhodium;trifluoromethanesulfonate?
The InChIKey is PYXFPZCPSINHFF-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12.C2H6.CHF3O3S.Rh/c1-2-4-6-8-7-5-3-1;1-2;2-1(3,4)8(5,6)7;/h1-4H,5-8H2;1-2H3;(H,5,6,7);/p-1.
What are the key properties of cycloocta-1,3-diene;ethane;rhodium;trifluoromethanesulfonate?
cycloocta-1,3-diene;ethane;rhodium;trifluoromethanesulfonate has a molecular weight of 390.23 g/mol, XLogP of 3.75, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cycloocta-1,3-diene;ethane;rhodium;trifluoromethanesulfonate is sourced from PubChem (CID 158864443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).