2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl benzoate

C15H12F3NO4S — CID 2800996

IUPAC2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl benzoate
SMILESO=C(OCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccccc1
InChIInChI=1S/C15H12F3NO4S/c16-15(17,18)12-6-7-13(19-10-12)24(21,22)9-8-23-14(20)11-4-2-1-3-5-11/h1-7,10H,8-9H2
InChIKeyMQSZXHBWXFCIPV-UHFFFAOYSA-N
MW359.33 g/mol
LogP2.73
Rot. Bonds5

About 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl benzoate

2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl benzoate (PubChem CID 2800996) has the molecular formula C15H12F3NO4S and a molecular weight of 359.33 g/mol. Its IUPAC name is 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl benzoate.

Molecular Properties

Compound Name2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl benzoate
PubChem CID2800996
Molecular FormulaC15H12F3NO4S
Molecular Weight359.33 g/mol
Exact Mass359.04
IUPAC Name2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl benzoate
SMILESO=C(OCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccccc1
InChIInChI=1S/C15H12F3NO4S/c16-15(17,18)12-6-7-13(19-10-12)24(21,22)9-8-23-14(20)11-4-2-1-3-5-11/h1-7,10H,8-9H2
InChIKeyMQSZXHBWXFCIPV-UHFFFAOYSA-N
XLogP2.73
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl benzoate?
The IUPAC name of 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl benzoate (CID 2800996) is 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl benzoate.
What is the SMILES notation for 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl benzoate?
The canonical SMILES for 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl benzoate is O=C(OCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccccc1.
What is the InChIKey of 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl benzoate?
The InChIKey is MQSZXHBWXFCIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO4S/c16-15(17,18)12-6-7-13(19-10-12)24(21,22)9-8-23-14(20)11-4-2-1-3-5-11/h1-7,10H,8-9H2.
What are the key properties of 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl benzoate?
2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl benzoate has a molecular weight of 359.33 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl benzoate is sourced from PubChem (CID 2800996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).