benzhydryl 5-(trifluoromethylsulfonyloxy)pyridine-2-carboxylate

C20H14F3NO5S — CID 10873809

IUPACbenzhydryl 5-(trifluoromethylsulfonyloxy)pyridine-2-carboxylate
SMILESO=C(OC(c1ccccc1)c1ccccc1)c1ccc(OS(=O)(=O)C(F)(F)F)cn1
InChIInChI=1S/C20H14F3NO5S/c21-20(22,23)30(26,27)29-16-11-12-17(24-13-16)19(25)28-18(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,18H
InChIKeyJFCVXXHRHGIGFQ-UHFFFAOYSA-N
MW437.40 g/mol
LogP4.26
Rot. Bonds6

About benzhydryl 5-(trifluoromethylsulfonyloxy)pyridine-2-carboxylate

benzhydryl 5-(trifluoromethylsulfonyloxy)pyridine-2-carboxylate (PubChem CID 10873809) has the molecular formula C20H14F3NO5S and a molecular weight of 437.40 g/mol. Its IUPAC name is benzhydryl 5-(trifluoromethylsulfonyloxy)pyridine-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl 5-(trifluoromethylsulfonyloxy)pyridine-2-carboxylate
PubChem CID10873809
Molecular FormulaC20H14F3NO5S
Molecular Weight437.40 g/mol
Exact Mass437.05
IUPAC Namebenzhydryl 5-(trifluoromethylsulfonyloxy)pyridine-2-carboxylate
SMILESO=C(OC(c1ccccc1)c1ccccc1)c1ccc(OS(=O)(=O)C(F)(F)F)cn1
InChIInChI=1S/C20H14F3NO5S/c21-20(22,23)30(26,27)29-16-11-12-17(24-13-16)19(25)28-18(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,18H
InChIKeyJFCVXXHRHGIGFQ-UHFFFAOYSA-N
XLogP4.26
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.40
LogP ≤ 54.26
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 benzhydryl 5-(trifluoromethylsulfonyloxy)pyridine-2-carboxylate?
The IUPAC name of benzhydryl 5-(trifluoromethylsulfonyloxy)pyridine-2-carboxylate (CID 10873809) is benzhydryl 5-(trifluoromethylsulfonyloxy)pyridine-2-carboxylate.
What is the SMILES notation for benzhydryl 5-(trifluoromethylsulfonyloxy)pyridine-2-carboxylate?
The canonical SMILES for benzhydryl 5-(trifluoromethylsulfonyloxy)pyridine-2-carboxylate is O=C(OC(c1ccccc1)c1ccccc1)c1ccc(OS(=O)(=O)C(F)(F)F)cn1.
What is the InChIKey of benzhydryl 5-(trifluoromethylsulfonyloxy)pyridine-2-carboxylate?
The InChIKey is JFCVXXHRHGIGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3NO5S/c21-20(22,23)30(26,27)29-16-11-12-17(24-13-16)19(25)28-18(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,18H.
What are the key properties of benzhydryl 5-(trifluoromethylsulfonyloxy)pyridine-2-carboxylate?
benzhydryl 5-(trifluoromethylsulfonyloxy)pyridine-2-carboxylate has a molecular weight of 437.40 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 5-(trifluoromethylsulfonyloxy)pyridine-2-carboxylate is sourced from PubChem (CID 10873809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).