ethyl 2-[(3,5-dichloro-2-pyridinyl)sulfonyl]acetate

C9H9Cl2NO4S — CID 1479651

IUPACethyl 2-[(3,5-dichloro-2-pyridinyl)sulfonyl]acetate
SMILESCCOC(=O)CS(=O)(=O)c1ncc(Cl)cc1Cl
InChIInChI=1S/C9H9Cl2NO4S/c1-2-16-8(13)5-17(14,15)9-7(11)3-6(10)4-12-9/h3-4H,2,5H2,1H3
InChIKeyKIRILKNUGJTXBA-UHFFFAOYSA-N
MW298.15 g/mol
LogP1.73
Rot. Bonds4

About ethyl 2-[(3,5-dichloro-2-pyridinyl)sulfonyl]acetate

ethyl 2-[(3,5-dichloro-2-pyridinyl)sulfonyl]acetate (PubChem CID 1479651) has the molecular formula C9H9Cl2NO4S and a molecular weight of 298.15 g/mol. Its IUPAC name is ethyl 2-[(3,5-dichloro-2-pyridinyl)sulfonyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3,5-dichloro-2-pyridinyl)sulfonyl]acetate
PubChem CID1479651
Molecular FormulaC9H9Cl2NO4S
Molecular Weight298.15 g/mol
Exact Mass296.96
IUPAC Nameethyl 2-[(3,5-dichloro-2-pyridinyl)sulfonyl]acetate
SMILESCCOC(=O)CS(=O)(=O)c1ncc(Cl)cc1Cl
InChIInChI=1S/C9H9Cl2NO4S/c1-2-16-8(13)5-17(14,15)9-7(11)3-6(10)4-12-9/h3-4H,2,5H2,1H3
InChIKeyKIRILKNUGJTXBA-UHFFFAOYSA-N
XLogP1.73
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.15
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3,5-dichloro-2-pyridinyl)sulfonyl]acetate?
The IUPAC name of ethyl 2-[(3,5-dichloro-2-pyridinyl)sulfonyl]acetate (CID 1479651) is ethyl 2-[(3,5-dichloro-2-pyridinyl)sulfonyl]acetate.
What is the SMILES notation for ethyl 2-[(3,5-dichloro-2-pyridinyl)sulfonyl]acetate?
The canonical SMILES for ethyl 2-[(3,5-dichloro-2-pyridinyl)sulfonyl]acetate is CCOC(=O)CS(=O)(=O)c1ncc(Cl)cc1Cl.
What is the InChIKey of ethyl 2-[(3,5-dichloro-2-pyridinyl)sulfonyl]acetate?
The InChIKey is KIRILKNUGJTXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2NO4S/c1-2-16-8(13)5-17(14,15)9-7(11)3-6(10)4-12-9/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 2-[(3,5-dichloro-2-pyridinyl)sulfonyl]acetate?
ethyl 2-[(3,5-dichloro-2-pyridinyl)sulfonyl]acetate has a molecular weight of 298.15 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3,5-dichloro-2-pyridinyl)sulfonyl]acetate is sourced from PubChem (CID 1479651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).