methyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetate

C9H8F3NO4S — CID 2800689

IUPACmethyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetate
SMILESCOC(=O)CS(=O)(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C9H8F3NO4S/c1-17-8(14)5-18(15,16)7-3-2-6(4-13-7)9(10,11)12/h2-4H,5H2,1H3
InChIKeyPCBZIMCRNCIBHJ-UHFFFAOYSA-N
MW283.23 g/mol
LogP1.05
Rot. Bonds3

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

methyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetate (PubChem CID 2800689) has the molecular formula C9H8F3NO4S and a molecular weight of 283.23 g/mol. Its IUPAC name is methyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetate
PubChem CID2800689
Molecular FormulaC9H8F3NO4S
Molecular Weight283.23 g/mol
Exact Mass283.01
IUPAC Namemethyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetate
SMILESCOC(=O)CS(=O)(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C9H8F3NO4S/c1-17-8(14)5-18(15,16)7-3-2-6(4-13-7)9(10,11)12/h2-4H,5H2,1H3
InChIKeyPCBZIMCRNCIBHJ-UHFFFAOYSA-N
XLogP1.05
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.23
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetonitrile
CID 2820801
5-(trifluoromethyl)pyridine-2-sulfonic acid;hydrochloride
CID 174615079
1-(2-methylpiperidin-1-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethanone
CID 86992922
methyl 3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanoate
CID 60631959
2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 2,3,3-trichloroprop-2-enoate
CID 2779715
4-propan-2-yl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide
CID 46861630
2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoic acid
CID 5101803
N-[(E)-(3,4-dibromophenyl)methylideneamino]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetamide
CID 45109409
4-fluoro-N-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide
CID 162538735
methyl 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]acetate
CID 139703755
2-[(1-methylpyrazol-3-yl)methylsulfonyl]-5-(trifluoromethyl)pyridine
CID 167877569
2-[(2,6-dichlorophenyl)methylsulfonyl]-5-(trifluoromethyl)pyridine
CID 2744963

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetate?
The IUPAC name of methyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetate (CID 2800689) is methyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetate.
What is the SMILES notation for methyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetate?
The canonical SMILES for methyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetate is COC(=O)CS(=O)(=O)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of methyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetate?
The InChIKey is PCBZIMCRNCIBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO4S/c1-17-8(14)5-18(15,16)7-3-2-6(4-13-7)9(10,11)12/h2-4H,5H2,1H3.
What are the key properties of methyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetate?
methyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetate has a molecular weight of 283.23 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetate is sourced from PubChem (CID 2800689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).