methyl (2R)-2-methyl-4-(trifluoromethylsulfonyloxy)-2H-chromene-6-carboxylate

C13H11F3O6S — CID 58406599

IUPACmethyl (2R)-2-methyl-4-(trifluoromethylsulfonyloxy)-2H-chromene-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(OS(=O)(=O)C(F)(F)F)=C[C@@H](C)O2
InChIInChI=1S/C13H11F3O6S/c1-7-5-11(22-23(18,19)13(14,15)16)9-6-8(12(17)20-2)3-4-10(9)21-7/h3-7H,1-2H3/t7-/m1/s1
InChIKeyKPNXYSSSVJYOSV-SSDOTTSWSA-N
MW352.29 g/mol
LogP2.46
Rot. Bonds3

About methyl (2R)-2-methyl-4-(trifluoromethylsulfonyloxy)-2H-chromene-6-carboxylate

methyl (2R)-2-methyl-4-(trifluoromethylsulfonyloxy)-2H-chromene-6-carboxylate (PubChem CID 58406599) has the molecular formula C13H11F3O6S and a molecular weight of 352.29 g/mol. Its IUPAC name is methyl (2R)-2-methyl-4-(trifluoromethylsulfonyloxy)-2H-chromene-6-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-2-methyl-4-(trifluoromethylsulfonyloxy)-2H-chromene-6-carboxylate
PubChem CID58406599
Molecular FormulaC13H11F3O6S
Molecular Weight352.29 g/mol
Exact Mass352.02
IUPAC Namemethyl (2R)-2-methyl-4-(trifluoromethylsulfonyloxy)-2H-chromene-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(OS(=O)(=O)C(F)(F)F)=C[C@@H](C)O2
InChIInChI=1S/C13H11F3O6S/c1-7-5-11(22-23(18,19)13(14,15)16)9-6-8(12(17)20-2)3-4-10(9)21-7/h3-7H,1-2H3/t7-/m1/s1
InChIKeyKPNXYSSSVJYOSV-SSDOTTSWSA-N
XLogP2.46
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.29
LogP ≤ 52.46
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 (2R)-2-methyl-4-(trifluoromethylsulfonyloxy)-2H-chromene-6-carboxylate?
The IUPAC name of methyl (2R)-2-methyl-4-(trifluoromethylsulfonyloxy)-2H-chromene-6-carboxylate (CID 58406599) is methyl (2R)-2-methyl-4-(trifluoromethylsulfonyloxy)-2H-chromene-6-carboxylate.
What is the SMILES notation for methyl (2R)-2-methyl-4-(trifluoromethylsulfonyloxy)-2H-chromene-6-carboxylate?
The canonical SMILES for methyl (2R)-2-methyl-4-(trifluoromethylsulfonyloxy)-2H-chromene-6-carboxylate is COC(=O)c1ccc2c(c1)C(OS(=O)(=O)C(F)(F)F)=C[C@@H](C)O2.
What is the InChIKey of methyl (2R)-2-methyl-4-(trifluoromethylsulfonyloxy)-2H-chromene-6-carboxylate?
The InChIKey is KPNXYSSSVJYOSV-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H11F3O6S/c1-7-5-11(22-23(18,19)13(14,15)16)9-6-8(12(17)20-2)3-4-10(9)21-7/h3-7H,1-2H3/t7-/m1/s1.
What are the key properties of methyl (2R)-2-methyl-4-(trifluoromethylsulfonyloxy)-2H-chromene-6-carboxylate?
methyl (2R)-2-methyl-4-(trifluoromethylsulfonyloxy)-2H-chromene-6-carboxylate has a molecular weight of 352.29 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-methyl-4-(trifluoromethylsulfonyloxy)-2H-chromene-6-carboxylate is sourced from PubChem (CID 58406599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).