[3,6,7-tris(trifluoromethylsulfonyloxy)biphenylen-2-yl] trifluoromethanesulfonate

C16H4F12O12S4 — CID 146535593

IUPAC[3,6,7-tris(trifluoromethylsulfonyloxy)biphenylen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2c(cc1OS(=O)(=O)C(F)(F)F)-c1cc(OS(=O)(=O)C(F)(F)F)c(OS(=O)(=O)C(F)(F)F)cc1-2)C(F)(F)F
InChIInChI=1S/C16H4F12O12S4/c17-13(18,19)41(29,30)37-9-1-5-6(2-10(9)38-42(31,32)14(20,21)22)8-4-12(40-44(35,36)16(26,27)28)11(3-7(5)8)39-43(33,34)15(23,24)25/h1-4H
InChIKeyJGWJSVBOJZBBEZ-UHFFFAOYSA-N
MW744.44 g/mol
LogP4.25
Rot. Bonds8

About [3,6,7-tris(trifluoromethylsulfonyloxy)biphenylen-2-yl] trifluoromethanesulfonate

[3,6,7-tris(trifluoromethylsulfonyloxy)biphenylen-2-yl] trifluoromethanesulfonate (PubChem CID 146535593) has the molecular formula C16H4F12O12S4 and a molecular weight of 744.44 g/mol. Its IUPAC name is [3,6,7-tris(trifluoromethylsulfonyloxy)biphenylen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3,6,7-tris(trifluoromethylsulfonyloxy)biphenylen-2-yl] trifluoromethanesulfonate
PubChem CID146535593
Molecular FormulaC16H4F12O12S4
Molecular Weight744.44 g/mol
Exact Mass743.84
IUPAC Name[3,6,7-tris(trifluoromethylsulfonyloxy)biphenylen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2c(cc1OS(=O)(=O)C(F)(F)F)-c1cc(OS(=O)(=O)C(F)(F)F)c(OS(=O)(=O)C(F)(F)F)cc1-2)C(F)(F)F
InChIInChI=1S/C16H4F12O12S4/c17-13(18,19)41(29,30)37-9-1-5-6(2-10(9)38-42(31,32)14(20,21)22)8-4-12(40-44(35,36)16(26,27)28)11(3-7(5)8)39-43(33,34)15(23,24)25/h1-4H
InChIKeyJGWJSVBOJZBBEZ-UHFFFAOYSA-N
XLogP4.25
TPSA173.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.44
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 19421193
[2,4-dichloro-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 142716906
[4-bromo-5-(bromomethyl)-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 87367295
[2,5-dimethoxy-4-(4-methylsulfonyloxyphenyl)phenyl] trifluoromethanesulfonate
CID 23538226
[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 11761662
[3-(trifluoromethylsulfonyloxy)-2,5-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate
CID 172787680
[9,10-dioxo-8-(trifluoromethylsulfonyloxy)anthracen-1-yl] trifluoromethanesulfonate
CID 627940
(4-fluoro-2-iodophenyl) trifluoromethanesulfonate
CID 135038128
(4,5-dimethyl-2-trimethylsilylphenyl) trifluoromethanesulfonate;methanesulfonic acid
CID 174845755
[4-methoxy-2-(trimethyl-λ4-sulfanyl)phenyl] trifluoromethanesulfonate
CID 134505136
4-phenyl-3-(trifluoromethylsulfonyloxy)benzoic acid
CID 91609871
cyclopropen-1-yl trifluoromethanesulfonate
CID 89361921

Frequently Asked Questions

What is the IUPAC name of [3,6,7-tris(trifluoromethylsulfonyloxy)biphenylen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [3,6,7-tris(trifluoromethylsulfonyloxy)biphenylen-2-yl] trifluoromethanesulfonate (CID 146535593) is [3,6,7-tris(trifluoromethylsulfonyloxy)biphenylen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3,6,7-tris(trifluoromethylsulfonyloxy)biphenylen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [3,6,7-tris(trifluoromethylsulfonyloxy)biphenylen-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc2c(cc1OS(=O)(=O)C(F)(F)F)-c1cc(OS(=O)(=O)C(F)(F)F)c(OS(=O)(=O)C(F)(F)F)cc1-2)C(F)(F)F.
What is the InChIKey of [3,6,7-tris(trifluoromethylsulfonyloxy)biphenylen-2-yl] trifluoromethanesulfonate?
The InChIKey is JGWJSVBOJZBBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H4F12O12S4/c17-13(18,19)41(29,30)37-9-1-5-6(2-10(9)38-42(31,32)14(20,21)22)8-4-12(40-44(35,36)16(26,27)28)11(3-7(5)8)39-43(33,34)15(23,24)25/h1-4H.
What are the key properties of [3,6,7-tris(trifluoromethylsulfonyloxy)biphenylen-2-yl] trifluoromethanesulfonate?
[3,6,7-tris(trifluoromethylsulfonyloxy)biphenylen-2-yl] trifluoromethanesulfonate has a molecular weight of 744.44 g/mol, XLogP of 4.25, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3,6,7-tris(trifluoromethylsulfonyloxy)biphenylen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 146535593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).