trifluoromethylsulfonyl trifluoromethanesulfonate;4-(2,4,4-trimethylpentan-2-yl)phenol;[4-(2,4,4-trimethylpentan-2-yl)phenyl] trifluoromethanesulfonate

C31H43F9O9S3 — CID 160617511

IUPACtrifluoromethylsulfonyl trifluoromethanesulfonate;4-(2,4,4-trimethylpentan-2-yl)phenol;[4-(2,4,4-trimethylpentan-2-yl)phenyl] trifluoromethanesulfonate
SMILESCC(C)(C)CC(C)(C)c1ccc(O)cc1.CC(C)(C)CC(C)(C)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H21F3O3S.C14H22O.C2F6O5S2/c1-13(2,3)10-14(4,5)11-6-8-12(9-7-11)21-22(19,20)15(16,17)18;1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h6-9H,10H2,1-5H3;6-9,15H,10H2,1-5H3;
InChIKeyRGGZGXYBRSXUPK-UHFFFAOYSA-N
MW826.86 g/mol
LogP9.44
Rot. Bonds8

About trifluoromethylsulfonyl trifluoromethanesulfonate;4-(2,4,4-trimethylpentan-2-yl)phenol;[4-(2,4,4-trimethylpentan-2-yl)phenyl] trifluoromethanesulfonate

trifluoromethylsulfonyl trifluoromethanesulfonate;4-(2,4,4-trimethylpentan-2-yl)phenol;[4-(2,4,4-trimethylpentan-2-yl)phenyl] trifluoromethanesulfonate (PubChem CID 160617511) has the molecular formula C31H43F9O9S3 and a molecular weight of 826.86 g/mol. Its IUPAC name is trifluoromethylsulfonyl trifluoromethanesulfonate;4-(2,4,4-trimethylpentan-2-yl)phenol;[4-(2,4,4-trimethylpentan-2-yl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Nametrifluoromethylsulfonyl trifluoromethanesulfonate;4-(2,4,4-trimethylpentan-2-yl)phenol;[4-(2,4,4-trimethylpentan-2-yl)phenyl] trifluoromethanesulfonate
PubChem CID160617511
Molecular FormulaC31H43F9O9S3
Molecular Weight826.86 g/mol
Exact Mass826.19
IUPAC Nametrifluoromethylsulfonyl trifluoromethanesulfonate;4-(2,4,4-trimethylpentan-2-yl)phenol;[4-(2,4,4-trimethylpentan-2-yl)phenyl] trifluoromethanesulfonate
SMILESCC(C)(C)CC(C)(C)c1ccc(O)cc1.CC(C)(C)CC(C)(C)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H21F3O3S.C14H22O.C2F6O5S2/c1-13(2,3)10-14(4,5)11-6-8-12(9-7-11)21-22(19,20)15(16,17)18;1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h6-9H,10H2,1-5H3;6-9,15H,10H2,1-5H3;
InChIKeyRGGZGXYBRSXUPK-UHFFFAOYSA-N
XLogP9.44
TPSA141.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.86
LogP ≤ 59.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trifluoromethylsulfonyl trifluoromethanesulfonate;4-(2,4,4-trimethylpentan-2-yl)phenol;[4-(2,4,4-trimethylpentan-2-yl)phenyl] trifluoromethanesulfonate?
The IUPAC name of trifluoromethylsulfonyl trifluoromethanesulfonate;4-(2,4,4-trimethylpentan-2-yl)phenol;[4-(2,4,4-trimethylpentan-2-yl)phenyl] trifluoromethanesulfonate (CID 160617511) is trifluoromethylsulfonyl trifluoromethanesulfonate;4-(2,4,4-trimethylpentan-2-yl)phenol;[4-(2,4,4-trimethylpentan-2-yl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for trifluoromethylsulfonyl trifluoromethanesulfonate;4-(2,4,4-trimethylpentan-2-yl)phenol;[4-(2,4,4-trimethylpentan-2-yl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for trifluoromethylsulfonyl trifluoromethanesulfonate;4-(2,4,4-trimethylpentan-2-yl)phenol;[4-(2,4,4-trimethylpentan-2-yl)phenyl] trifluoromethanesulfonate is CC(C)(C)CC(C)(C)c1ccc(O)cc1.CC(C)(C)CC(C)(C)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of trifluoromethylsulfonyl trifluoromethanesulfonate;4-(2,4,4-trimethylpentan-2-yl)phenol;[4-(2,4,4-trimethylpentan-2-yl)phenyl] trifluoromethanesulfonate?
The InChIKey is RGGZGXYBRSXUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3O3S.C14H22O.C2F6O5S2/c1-13(2,3)10-14(4,5)11-6-8-12(9-7-11)21-22(19,20)15(16,17)18;1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h6-9H,10H2,1-5H3;6-9,15H,10H2,1-5H3;.
What are the key properties of trifluoromethylsulfonyl trifluoromethanesulfonate;4-(2,4,4-trimethylpentan-2-yl)phenol;[4-(2,4,4-trimethylpentan-2-yl)phenyl] trifluoromethanesulfonate?
trifluoromethylsulfonyl trifluoromethanesulfonate;4-(2,4,4-trimethylpentan-2-yl)phenol;[4-(2,4,4-trimethylpentan-2-yl)phenyl] trifluoromethanesulfonate has a molecular weight of 826.86 g/mol, XLogP of 9.44, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethylsulfonyl trifluoromethanesulfonate;4-(2,4,4-trimethylpentan-2-yl)phenol;[4-(2,4,4-trimethylpentan-2-yl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 160617511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).