propane;titanium(4+);tris(trifluoromethanesulfinate)

C6H7F9O6S3Ti — CID 87082400

IUPACpropane;titanium(4+);tris(trifluoromethanesulfinate)
SMILESC[CH-]C.O=S([O-])C(F)(F)F.O=S([O-])C(F)(F)F.O=S([O-])C(F)(F)F.[Ti+4]
InChIInChI=1S/C3H7.3CHF3O2S.Ti/c1-3-2;3*2-1(3,4)7(5)6;/h3H,1-2H3;3*(H,5,6);/q-1;;;;+4/p-3
InChIKeyNDMIXCJSWFEXFL-UHFFFAOYSA-K
MW490.17 g/mol
LogP2.38
Rot. Bonds

About propane;titanium(4+);tris(trifluoromethanesulfinate)

propane;titanium(4+);tris(trifluoromethanesulfinate) (PubChem CID 87082400) has the molecular formula C6H7F9O6S3Ti and a molecular weight of 490.17 g/mol. Its IUPAC name is propane;titanium(4+);tris(trifluoromethanesulfinate).

Molecular Properties

Compound Namepropane;titanium(4+);tris(trifluoromethanesulfinate)
PubChem CID87082400
Molecular FormulaC6H7F9O6S3Ti
Molecular Weight490.17 g/mol
Exact Mass489.87
IUPAC Namepropane;titanium(4+);tris(trifluoromethanesulfinate)
SMILESC[CH-]C.O=S([O-])C(F)(F)F.O=S([O-])C(F)(F)F.O=S([O-])C(F)(F)F.[Ti+4]
InChIInChI=1S/C3H7.3CHF3O2S.Ti/c1-3-2;3*2-1(3,4)7(5)6;/h3H,1-2H3;3*(H,5,6);/q-1;;;;+4/p-3
InChIKeyNDMIXCJSWFEXFL-UHFFFAOYSA-K
XLogP2.38
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.17
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propane;titanium(4+);tris(trifluoromethanesulfinate)?
The IUPAC name of propane;titanium(4+);tris(trifluoromethanesulfinate) (CID 87082400) is propane;titanium(4+);tris(trifluoromethanesulfinate).
What is the SMILES notation for propane;titanium(4+);tris(trifluoromethanesulfinate)?
The canonical SMILES for propane;titanium(4+);tris(trifluoromethanesulfinate) is C[CH-]C.O=S([O-])C(F)(F)F.O=S([O-])C(F)(F)F.O=S([O-])C(F)(F)F.[Ti+4].
What is the InChIKey of propane;titanium(4+);tris(trifluoromethanesulfinate)?
The InChIKey is NDMIXCJSWFEXFL-UHFFFAOYSA-K. The full InChI is InChI=1S/C3H7.3CHF3O2S.Ti/c1-3-2;3*2-1(3,4)7(5)6;/h3H,1-2H3;3*(H,5,6);/q-1;;;;+4/p-3.
What are the key properties of propane;titanium(4+);tris(trifluoromethanesulfinate)?
propane;titanium(4+);tris(trifluoromethanesulfinate) has a molecular weight of 490.17 g/mol, XLogP of 2.38, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propane;titanium(4+);tris(trifluoromethanesulfinate) is sourced from PubChem (CID 87082400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).