[5-phenyl-2-(trifluoromethylsulfonyloxy)-5,11-dihydrochromeno[4,3-c]chromen-8-yl] trifluoromethanesulfonate

C24H14F6O8S2 — CID 118183798

IUPAC[5-phenyl-2-(trifluoromethylsulfonyloxy)-5,11-dihydrochromeno[4,3-c]chromen-8-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(c1)OC(c1ccccc1)C1=C2COc2cc(OS(=O)(=O)C(F)(F)F)ccc21)C(F)(F)F
InChIInChI=1S/C24H14F6O8S2/c25-23(26,27)39(31,32)37-14-7-9-17-19(10-14)35-12-18-16-8-6-15(38-40(33,34)24(28,29)30)11-20(16)36-22(21(17)18)13-4-2-1-3-5-13/h1-11,22H,12H2
InChIKeyDIDQCFIXGWHMQV-UHFFFAOYSA-N
MW608.49 g/mol
LogP5.58
Rot. Bonds5

About [5-phenyl-2-(trifluoromethylsulfonyloxy)-5,11-dihydrochromeno[4,3-c]chromen-8-yl] trifluoromethanesulfonate

[5-phenyl-2-(trifluoromethylsulfonyloxy)-5,11-dihydrochromeno[4,3-c]chromen-8-yl] trifluoromethanesulfonate (PubChem CID 118183798) has the molecular formula C24H14F6O8S2 and a molecular weight of 608.49 g/mol. Its IUPAC name is [5-phenyl-2-(trifluoromethylsulfonyloxy)-5,11-dihydrochromeno[4,3-c]chromen-8-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-phenyl-2-(trifluoromethylsulfonyloxy)-5,11-dihydrochromeno[4,3-c]chromen-8-yl] trifluoromethanesulfonate
PubChem CID118183798
Molecular FormulaC24H14F6O8S2
Molecular Weight608.49 g/mol
Exact Mass608.00
IUPAC Name[5-phenyl-2-(trifluoromethylsulfonyloxy)-5,11-dihydrochromeno[4,3-c]chromen-8-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(c1)OC(c1ccccc1)C1=C2COc2cc(OS(=O)(=O)C(F)(F)F)ccc21)C(F)(F)F
InChIInChI=1S/C24H14F6O8S2/c25-23(26,27)39(31,32)37-14-7-9-17-19(10-14)35-12-18-16-8-6-15(38-40(33,34)24(28,29)30)11-20(16)36-22(21(17)18)13-4-2-1-3-5-13/h1-11,22H,12H2
InChIKeyDIDQCFIXGWHMQV-UHFFFAOYSA-N
XLogP5.58
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.49
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'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 [5-phenyl-2-(trifluoromethylsulfonyloxy)-5,11-dihydrochromeno[4,3-c]chromen-8-yl] trifluoromethanesulfonate?
The IUPAC name of [5-phenyl-2-(trifluoromethylsulfonyloxy)-5,11-dihydrochromeno[4,3-c]chromen-8-yl] trifluoromethanesulfonate (CID 118183798) is [5-phenyl-2-(trifluoromethylsulfonyloxy)-5,11-dihydrochromeno[4,3-c]chromen-8-yl] trifluoromethanesulfonate.
What is the SMILES notation for [5-phenyl-2-(trifluoromethylsulfonyloxy)-5,11-dihydrochromeno[4,3-c]chromen-8-yl] trifluoromethanesulfonate?
The canonical SMILES for [5-phenyl-2-(trifluoromethylsulfonyloxy)-5,11-dihydrochromeno[4,3-c]chromen-8-yl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc2c(c1)OC(c1ccccc1)C1=C2COc2cc(OS(=O)(=O)C(F)(F)F)ccc21)C(F)(F)F.
What is the InChIKey of [5-phenyl-2-(trifluoromethylsulfonyloxy)-5,11-dihydrochromeno[4,3-c]chromen-8-yl] trifluoromethanesulfonate?
The InChIKey is DIDQCFIXGWHMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F6O8S2/c25-23(26,27)39(31,32)37-14-7-9-17-19(10-14)35-12-18-16-8-6-15(38-40(33,34)24(28,29)30)11-20(16)36-22(21(17)18)13-4-2-1-3-5-13/h1-11,22H,12H2.
What are the key properties of [5-phenyl-2-(trifluoromethylsulfonyloxy)-5,11-dihydrochromeno[4,3-c]chromen-8-yl] trifluoromethanesulfonate?
[5-phenyl-2-(trifluoromethylsulfonyloxy)-5,11-dihydrochromeno[4,3-c]chromen-8-yl] trifluoromethanesulfonate has a molecular weight of 608.49 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-phenyl-2-(trifluoromethylsulfonyloxy)-5,11-dihydrochromeno[4,3-c]chromen-8-yl] trifluoromethanesulfonate is sourced from PubChem (CID 118183798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).