carbanide;bis(cyclopentane);titanium(2+);bis(trifluoromethanesulfonic acid)

C14H28F6O6S2Ti — CID 164887170

IUPACcarbanide;bis(cyclopentane);titanium(2+);bis(trifluoromethanesulfonic acid)
SMILESC1CCCC1.C1CCCC1.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.[CH3-].[CH3-].[Ti+2]
InChIInChI=1S/2C5H10.2CHF3O3S.2CH3.Ti/c2*1-2-4-5-3-1;2*2-1(3,4)8(5,6)7;;;/h2*1-5H2;2*(H,5,6,7);2*1H3;/q;;;;2*-1;+2
InChIKeyHFOUPEFJDRUAGT-UHFFFAOYSA-N
MW518.36 g/mol
LogP5.59
Rot. Bonds

About carbanide;bis(cyclopentane);titanium(2+);bis(trifluoromethanesulfonic acid)

carbanide;bis(cyclopentane);titanium(2+);bis(trifluoromethanesulfonic acid) (PubChem CID 164887170) has the molecular formula C14H28F6O6S2Ti and a molecular weight of 518.36 g/mol. Its IUPAC name is carbanide;bis(cyclopentane);titanium(2+);bis(trifluoromethanesulfonic acid).

Molecular Properties

Compound Namecarbanide;bis(cyclopentane);titanium(2+);bis(trifluoromethanesulfonic acid)
PubChem CID164887170
Molecular FormulaC14H28F6O6S2Ti
Molecular Weight518.36 g/mol
Exact Mass518.07
IUPAC Namecarbanide;bis(cyclopentane);titanium(2+);bis(trifluoromethanesulfonic acid)
SMILESC1CCCC1.C1CCCC1.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.[CH3-].[CH3-].[Ti+2]
InChIInChI=1S/2C5H10.2CHF3O3S.2CH3.Ti/c2*1-2-4-5-3-1;2*2-1(3,4)8(5,6)7;;;/h2*1-5H2;2*(H,5,6,7);2*1H3;/q;;;;2*-1;+2
InChIKeyHFOUPEFJDRUAGT-UHFFFAOYSA-N
XLogP5.59
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.36
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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 carbanide;bis(cyclopentane);titanium(2+);bis(trifluoromethanesulfonic acid)?
The IUPAC name of carbanide;bis(cyclopentane);titanium(2+);bis(trifluoromethanesulfonic acid) (CID 164887170) is carbanide;bis(cyclopentane);titanium(2+);bis(trifluoromethanesulfonic acid).
What is the SMILES notation for carbanide;bis(cyclopentane);titanium(2+);bis(trifluoromethanesulfonic acid)?
The canonical SMILES for carbanide;bis(cyclopentane);titanium(2+);bis(trifluoromethanesulfonic acid) is C1CCCC1.C1CCCC1.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.[CH3-].[CH3-].[Ti+2].
What is the InChIKey of carbanide;bis(cyclopentane);titanium(2+);bis(trifluoromethanesulfonic acid)?
The InChIKey is HFOUPEFJDRUAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H10.2CHF3O3S.2CH3.Ti/c2*1-2-4-5-3-1;2*2-1(3,4)8(5,6)7;;;/h2*1-5H2;2*(H,5,6,7);2*1H3;/q;;;;2*-1;+2.
What are the key properties of carbanide;bis(cyclopentane);titanium(2+);bis(trifluoromethanesulfonic acid)?
carbanide;bis(cyclopentane);titanium(2+);bis(trifluoromethanesulfonic acid) has a molecular weight of 518.36 g/mol, XLogP of 5.59, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;bis(cyclopentane);titanium(2+);bis(trifluoromethanesulfonic acid) is sourced from PubChem (CID 164887170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).