carbanide;cyclopenta-1,3-diene;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;zirconium(2+)

C14H9F17O3SZr — CID 174887671

IUPACcarbanide;cyclopenta-1,3-diene;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;zirconium(2+)
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[C-]1=CC=CC1.[CH3-].[Zr+2]
InChIInChI=1S/C8HF17O3S.C5H5.CH3.Zr/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28;1-2-4-5-3-1;;/h(H,26,27,28);1-3H,4H2;1H3;/q;2*-1;+2
InChIKeyMWFRPKJMNULCSG-UHFFFAOYSA-N
MW671.48 g/mol
LogP6.59
Rot. Bonds7

About carbanide;cyclopenta-1,3-diene;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;zirconium(2+)

carbanide;cyclopenta-1,3-diene;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;zirconium(2+) (PubChem CID 174887671) has the molecular formula C14H9F17O3SZr and a molecular weight of 671.48 g/mol. Its IUPAC name is carbanide;cyclopenta-1,3-diene;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;zirconium(2+).

Molecular Properties

Compound Namecarbanide;cyclopenta-1,3-diene;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;zirconium(2+)
PubChem CID174887671
Molecular FormulaC14H9F17O3SZr
Molecular Weight671.48 g/mol
Exact Mass669.90
IUPAC Namecarbanide;cyclopenta-1,3-diene;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;zirconium(2+)
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[C-]1=CC=CC1.[CH3-].[Zr+2]
InChIInChI=1S/C8HF17O3S.C5H5.CH3.Zr/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28;1-2-4-5-3-1;;/h(H,26,27,28);1-3H,4H2;1H3;/q;2*-1;+2
InChIKeyMWFRPKJMNULCSG-UHFFFAOYSA-N
XLogP6.59
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.48
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbanide;cyclopenta-1,3-diene;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;zirconium(2+)?
The IUPAC name of carbanide;cyclopenta-1,3-diene;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;zirconium(2+) (CID 174887671) is carbanide;cyclopenta-1,3-diene;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;zirconium(2+).
What is the SMILES notation for carbanide;cyclopenta-1,3-diene;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;zirconium(2+)?
The canonical SMILES for carbanide;cyclopenta-1,3-diene;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;zirconium(2+) is O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[C-]1=CC=CC1.[CH3-].[Zr+2].
What is the InChIKey of carbanide;cyclopenta-1,3-diene;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;zirconium(2+)?
The InChIKey is MWFRPKJMNULCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8HF17O3S.C5H5.CH3.Zr/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28;1-2-4-5-3-1;;/h(H,26,27,28);1-3H,4H2;1H3;/q;2*-1;+2.
What are the key properties of carbanide;cyclopenta-1,3-diene;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;zirconium(2+)?
carbanide;cyclopenta-1,3-diene;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;zirconium(2+) has a molecular weight of 671.48 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;cyclopenta-1,3-diene;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;zirconium(2+) is sourced from PubChem (CID 174887671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).