phenyl 2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoate

C16H14F3NO4S — CID 2801186

IUPACphenyl 2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoate
SMILESCC(C)(C(=O)Oc1ccccc1)S(=O)(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C16H14F3NO4S/c1-15(2,14(21)24-12-6-4-3-5-7-12)25(22,23)13-9-8-11(10-20-13)16(17,18)19/h3-10H,1-2H3
InChIKeyKUXVIOKLYMDITJ-UHFFFAOYSA-N
MW373.35 g/mol
LogP3.26
Rot. Bonds4

About phenyl 2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoate

phenyl 2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoate (PubChem CID 2801186) has the molecular formula C16H14F3NO4S and a molecular weight of 373.35 g/mol. Its IUPAC name is phenyl 2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoate.

Molecular Properties

Compound Namephenyl 2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoate
PubChem CID2801186
Molecular FormulaC16H14F3NO4S
Molecular Weight373.35 g/mol
Exact Mass373.06
IUPAC Namephenyl 2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoate
SMILESCC(C)(C(=O)Oc1ccccc1)S(=O)(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C16H14F3NO4S/c1-15(2,14(21)24-12-6-4-3-5-7-12)25(22,23)13-9-8-11(10-20-13)16(17,18)19/h3-10H,1-2H3
InChIKeyKUXVIOKLYMDITJ-UHFFFAOYSA-N
XLogP3.26
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.35
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl 2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoate?
The IUPAC name of phenyl 2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoate (CID 2801186) is phenyl 2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoate.
What is the SMILES notation for phenyl 2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoate?
The canonical SMILES for phenyl 2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoate is CC(C)(C(=O)Oc1ccccc1)S(=O)(=O)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of phenyl 2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoate?
The InChIKey is KUXVIOKLYMDITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO4S/c1-15(2,14(21)24-12-6-4-3-5-7-12)25(22,23)13-9-8-11(10-20-13)16(17,18)19/h3-10H,1-2H3.
What are the key properties of phenyl 2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoate?
phenyl 2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoate has a molecular weight of 373.35 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoate is sourced from PubChem (CID 2801186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).