methyl 2,2-diphenyl-6-(trifluoromethylsulfonyloxy)benzo[h]chromene-5-carboxylate

C28H19F3O6S — CID 58274173

IUPACmethyl 2,2-diphenyl-6-(trifluoromethylsulfonyloxy)benzo[h]chromene-5-carboxylate
SMILESCOC(=O)c1c2c(c3ccccc3c1OS(=O)(=O)C(F)(F)F)OC(c1ccccc1)(c1ccccc1)C=C2
InChIInChI=1S/C28H19F3O6S/c1-35-26(32)23-22-16-17-27(18-10-4-2-5-11-18,19-12-6-3-7-13-19)36-24(22)20-14-8-9-15-21(20)25(23)37-38(33,34)28(29,30)31/h2-17H,1H3
InChIKeyPUSGNSVZKYQTGZ-UHFFFAOYSA-N
MW540.52 g/mol
LogP6.20
Rot. Bonds5

About methyl 2,2-diphenyl-6-(trifluoromethylsulfonyloxy)benzo[h]chromene-5-carboxylate

methyl 2,2-diphenyl-6-(trifluoromethylsulfonyloxy)benzo[h]chromene-5-carboxylate (PubChem CID 58274173) has the molecular formula C28H19F3O6S and a molecular weight of 540.52 g/mol. Its IUPAC name is methyl 2,2-diphenyl-6-(trifluoromethylsulfonyloxy)benzo[h]chromene-5-carboxylate.

Molecular Properties

Compound Namemethyl 2,2-diphenyl-6-(trifluoromethylsulfonyloxy)benzo[h]chromene-5-carboxylate
PubChem CID58274173
Molecular FormulaC28H19F3O6S
Molecular Weight540.52 g/mol
Exact Mass540.09
IUPAC Namemethyl 2,2-diphenyl-6-(trifluoromethylsulfonyloxy)benzo[h]chromene-5-carboxylate
SMILESCOC(=O)c1c2c(c3ccccc3c1OS(=O)(=O)C(F)(F)F)OC(c1ccccc1)(c1ccccc1)C=C2
InChIInChI=1S/C28H19F3O6S/c1-35-26(32)23-22-16-17-27(18-10-4-2-5-11-18,19-12-6-3-7-13-19)36-24(22)20-14-8-9-15-21(20)25(23)37-38(33,34)28(29,30)31/h2-17H,1H3
InChIKeyPUSGNSVZKYQTGZ-UHFFFAOYSA-N
XLogP6.20
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.52
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl 2,2-diphenyl-6-(trifluoromethylsulfonyloxy)benzo[h]chromene-5-carboxylate?
The IUPAC name of methyl 2,2-diphenyl-6-(trifluoromethylsulfonyloxy)benzo[h]chromene-5-carboxylate (CID 58274173) is methyl 2,2-diphenyl-6-(trifluoromethylsulfonyloxy)benzo[h]chromene-5-carboxylate.
What is the SMILES notation for methyl 2,2-diphenyl-6-(trifluoromethylsulfonyloxy)benzo[h]chromene-5-carboxylate?
The canonical SMILES for methyl 2,2-diphenyl-6-(trifluoromethylsulfonyloxy)benzo[h]chromene-5-carboxylate is COC(=O)c1c2c(c3ccccc3c1OS(=O)(=O)C(F)(F)F)OC(c1ccccc1)(c1ccccc1)C=C2.
What is the InChIKey of methyl 2,2-diphenyl-6-(trifluoromethylsulfonyloxy)benzo[h]chromene-5-carboxylate?
The InChIKey is PUSGNSVZKYQTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F3O6S/c1-35-26(32)23-22-16-17-27(18-10-4-2-5-11-18,19-12-6-3-7-13-19)36-24(22)20-14-8-9-15-21(20)25(23)37-38(33,34)28(29,30)31/h2-17H,1H3.
What are the key properties of methyl 2,2-diphenyl-6-(trifluoromethylsulfonyloxy)benzo[h]chromene-5-carboxylate?
methyl 2,2-diphenyl-6-(trifluoromethylsulfonyloxy)benzo[h]chromene-5-carboxylate has a molecular weight of 540.52 g/mol, XLogP of 6.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-diphenyl-6-(trifluoromethylsulfonyloxy)benzo[h]chromene-5-carboxylate is sourced from PubChem (CID 58274173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).