bis(3-(trifluoromethylsulfonyl)phenol);zirconium

C14H10F6O6S2Zr — CID 161276997

IUPACbis(3-(trifluoromethylsulfonyl)phenol);zirconium
SMILESO=S(=O)(c1cccc(O)c1)C(F)(F)F.O=S(=O)(c1cccc(O)c1)C(F)(F)F.[Zr]
InChIInChI=1S/2C7H5F3O3S.Zr/c2*8-7(9,10)14(12,13)6-3-1-2-5(11)4-6;/h2*1-4,11H;
InChIKeyUKAIAUPVXLNCTE-UHFFFAOYSA-N
MW543.57 g/mol
LogP3.37
Rot. Bonds2

About bis(3-(trifluoromethylsulfonyl)phenol);zirconium

bis(3-(trifluoromethylsulfonyl)phenol);zirconium (PubChem CID 161276997) has the molecular formula C14H10F6O6S2Zr and a molecular weight of 543.57 g/mol. Its IUPAC name is bis(3-(trifluoromethylsulfonyl)phenol);zirconium.

Molecular Properties

Compound Namebis(3-(trifluoromethylsulfonyl)phenol);zirconium
PubChem CID161276997
Molecular FormulaC14H10F6O6S2Zr
Molecular Weight543.57 g/mol
Exact Mass541.89
IUPAC Namebis(3-(trifluoromethylsulfonyl)phenol);zirconium
SMILESO=S(=O)(c1cccc(O)c1)C(F)(F)F.O=S(=O)(c1cccc(O)c1)C(F)(F)F.[Zr]
InChIInChI=1S/2C7H5F3O3S.Zr/c2*8-7(9,10)14(12,13)6-3-1-2-5(11)4-6;/h2*1-4,11H;
InChIKeyUKAIAUPVXLNCTE-UHFFFAOYSA-N
XLogP3.37
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.57
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3,5-bis(trifluoromethylsulfonyl)phenol
CID 1288911
3-(3-hydroxyphenyl)sulfonylphenol;zinc
CID 70457337
4-(trifluoromethylsulfonyl)phenol
CID 14857426
1-nitro-3-(trifluoromethylsulfonyl)benzene
CID 5052292
ethane;trifluoromethylsulfonylbenzene
CID 144556552
3-(2-fluoroethylsulfonyl)phenol
CID 84672154
3-(2,2-difluoroethylsulfonyl)phenol
CID 84687411
3-hydroxy-N-methylbenzenesulfonamide
CID 20621554
3-propan-2-ylsulfonylphenol
CID 23588863
3-hydroxy-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 107481602
1-[3-(trifluoromethylsulfonyl)phenyl]piperidine
CID 67355802
1,2-difluoro-4-(trifluoromethylsulfonyl)benzene
CID 97109516

Frequently Asked Questions

What is the IUPAC name of bis(3-(trifluoromethylsulfonyl)phenol);zirconium?
The IUPAC name of bis(3-(trifluoromethylsulfonyl)phenol);zirconium (CID 161276997) is bis(3-(trifluoromethylsulfonyl)phenol);zirconium.
What is the SMILES notation for bis(3-(trifluoromethylsulfonyl)phenol);zirconium?
The canonical SMILES for bis(3-(trifluoromethylsulfonyl)phenol);zirconium is O=S(=O)(c1cccc(O)c1)C(F)(F)F.O=S(=O)(c1cccc(O)c1)C(F)(F)F.[Zr].
What is the InChIKey of bis(3-(trifluoromethylsulfonyl)phenol);zirconium?
The InChIKey is UKAIAUPVXLNCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H5F3O3S.Zr/c2*8-7(9,10)14(12,13)6-3-1-2-5(11)4-6;/h2*1-4,11H;.
What are the key properties of bis(3-(trifluoromethylsulfonyl)phenol);zirconium?
bis(3-(trifluoromethylsulfonyl)phenol);zirconium has a molecular weight of 543.57 g/mol, XLogP of 3.37, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-(trifluoromethylsulfonyl)phenol);zirconium is sourced from PubChem (CID 161276997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).