tert-butyl 3-[3-[2-phenyl-1-[5-(trifluoromethylsulfonyloxy)-2-pyridinyl]ethyl]phenyl]benzoate

C31H28F3NO5S — CID 118695949

IUPACtert-butyl 3-[3-[2-phenyl-1-[5-(trifluoromethylsulfonyloxy)-2-pyridinyl]ethyl]phenyl]benzoate
SMILESCC(C)(C)OC(=O)c1cccc(-c2cccc(C(Cc3ccccc3)c3ccc(OS(=O)(=O)C(F)(F)F)cn3)c2)c1
InChIInChI=1S/C31H28F3NO5S/c1-30(2,3)39-29(36)25-14-8-12-23(19-25)22-11-7-13-24(18-22)27(17-21-9-5-4-6-10-21)28-16-15-26(20-35-28)40-41(37,38)31(32,33)34/h4-16,18-20,27H,17H2,1-3H3
InChIKeyHPPJBJVAHNAALC-UHFFFAOYSA-N
MW583.63 g/mol
LogP7.31
Rot. Bonds8

About tert-butyl 3-[3-[2-phenyl-1-[5-(trifluoromethylsulfonyloxy)-2-pyridinyl]ethyl]phenyl]benzoate

tert-butyl 3-[3-[2-phenyl-1-[5-(trifluoromethylsulfonyloxy)-2-pyridinyl]ethyl]phenyl]benzoate (PubChem CID 118695949) has the molecular formula C31H28F3NO5S and a molecular weight of 583.63 g/mol. Its IUPAC name is tert-butyl 3-[3-[2-phenyl-1-[5-(trifluoromethylsulfonyloxy)-2-pyridinyl]ethyl]phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 3-[3-[2-phenyl-1-[5-(trifluoromethylsulfonyloxy)-2-pyridinyl]ethyl]phenyl]benzoate
PubChem CID118695949
Molecular FormulaC31H28F3NO5S
Molecular Weight583.63 g/mol
Exact Mass583.16
IUPAC Nametert-butyl 3-[3-[2-phenyl-1-[5-(trifluoromethylsulfonyloxy)-2-pyridinyl]ethyl]phenyl]benzoate
SMILESCC(C)(C)OC(=O)c1cccc(-c2cccc(C(Cc3ccccc3)c3ccc(OS(=O)(=O)C(F)(F)F)cn3)c2)c1
InChIInChI=1S/C31H28F3NO5S/c1-30(2,3)39-29(36)25-14-8-12-23(19-25)22-11-7-13-24(18-22)27(17-21-9-5-4-6-10-21)28-16-15-26(20-35-28)40-41(37,38)31(32,33)34/h4-16,18-20,27H,17H2,1-3H3
InChIKeyHPPJBJVAHNAALC-UHFFFAOYSA-N
XLogP7.31
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.63
LogP ≤ 57.31
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 tert-butyl 3-[3-[2-phenyl-1-[5-(trifluoromethylsulfonyloxy)-2-pyridinyl]ethyl]phenyl]benzoate?
The IUPAC name of tert-butyl 3-[3-[2-phenyl-1-[5-(trifluoromethylsulfonyloxy)-2-pyridinyl]ethyl]phenyl]benzoate (CID 118695949) is tert-butyl 3-[3-[2-phenyl-1-[5-(trifluoromethylsulfonyloxy)-2-pyridinyl]ethyl]phenyl]benzoate.
What is the SMILES notation for tert-butyl 3-[3-[2-phenyl-1-[5-(trifluoromethylsulfonyloxy)-2-pyridinyl]ethyl]phenyl]benzoate?
The canonical SMILES for tert-butyl 3-[3-[2-phenyl-1-[5-(trifluoromethylsulfonyloxy)-2-pyridinyl]ethyl]phenyl]benzoate is CC(C)(C)OC(=O)c1cccc(-c2cccc(C(Cc3ccccc3)c3ccc(OS(=O)(=O)C(F)(F)F)cn3)c2)c1.
What is the InChIKey of tert-butyl 3-[3-[2-phenyl-1-[5-(trifluoromethylsulfonyloxy)-2-pyridinyl]ethyl]phenyl]benzoate?
The InChIKey is HPPJBJVAHNAALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3NO5S/c1-30(2,3)39-29(36)25-14-8-12-23(19-25)22-11-7-13-24(18-22)27(17-21-9-5-4-6-10-21)28-16-15-26(20-35-28)40-41(37,38)31(32,33)34/h4-16,18-20,27H,17H2,1-3H3.
What are the key properties of tert-butyl 3-[3-[2-phenyl-1-[5-(trifluoromethylsulfonyloxy)-2-pyridinyl]ethyl]phenyl]benzoate?
tert-butyl 3-[3-[2-phenyl-1-[5-(trifluoromethylsulfonyloxy)-2-pyridinyl]ethyl]phenyl]benzoate has a molecular weight of 583.63 g/mol, XLogP of 7.31, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[2-phenyl-1-[5-(trifluoromethylsulfonyloxy)-2-pyridinyl]ethyl]phenyl]benzoate is sourced from PubChem (CID 118695949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).