3-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2,6-diphenylphenol

C22H16F6O5S2 — CID 86712044

IUPAC3-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2,6-diphenylphenol
SMILESO=S(=O)(C(Cc1ccc(-c2ccccc2)c(O)c1-c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H16F6O5S2/c23-21(24,25)34(30,31)18(35(32,33)22(26,27)28)13-16-11-12-17(14-7-3-1-4-8-14)20(29)19(16)15-9-5-2-6-10-15/h1-12,18,29H,13H2
InChIKeyONVGWRPNHGOSIM-UHFFFAOYSA-N
MW538.49 g/mol
LogP5.46
Rot. Bonds6

About 3-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2,6-diphenylphenol

3-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2,6-diphenylphenol (PubChem CID 86712044) has the molecular formula C22H16F6O5S2 and a molecular weight of 538.49 g/mol. Its IUPAC name is 3-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2,6-diphenylphenol.

Molecular Properties

Compound Name3-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2,6-diphenylphenol
PubChem CID86712044
Molecular FormulaC22H16F6O5S2
Molecular Weight538.49 g/mol
Exact Mass538.03
IUPAC Name3-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2,6-diphenylphenol
SMILESO=S(=O)(C(Cc1ccc(-c2ccccc2)c(O)c1-c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H16F6O5S2/c23-21(24,25)34(30,31)18(35(32,33)22(26,27)28)13-16-11-12-17(14-7-3-1-4-8-14)20(29)19(16)15-9-5-2-6-10-15/h1-12,18,29H,13H2
InChIKeyONVGWRPNHGOSIM-UHFFFAOYSA-N
XLogP5.46
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.49
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2,6-diphenylphenol?
The IUPAC name of 3-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2,6-diphenylphenol (CID 86712044) is 3-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2,6-diphenylphenol.
What is the SMILES notation for 3-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2,6-diphenylphenol?
The canonical SMILES for 3-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2,6-diphenylphenol is O=S(=O)(C(Cc1ccc(-c2ccccc2)c(O)c1-c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2,6-diphenylphenol?
The InChIKey is ONVGWRPNHGOSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F6O5S2/c23-21(24,25)34(30,31)18(35(32,33)22(26,27)28)13-16-11-12-17(14-7-3-1-4-8-14)20(29)19(16)15-9-5-2-6-10-15/h1-12,18,29H,13H2.
What are the key properties of 3-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2,6-diphenylphenol?
3-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2,6-diphenylphenol has a molecular weight of 538.49 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2,6-diphenylphenol is sourced from PubChem (CID 86712044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).