ethyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate

C13H16ClNO4S — CID 6462758

IUPACethyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCCOC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C13H16ClNO4S/c1-2-19-13(16)10-5-6-11(14)12(9-10)20(17,18)15-7-3-4-8-15/h5-6,9H,2-4,7-8H2,1H3
InChIKeyBMYQNTBJQTUYJU-UHFFFAOYSA-N
MW317.79 g/mol
LogP2.30
Rot. Bonds4

About ethyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate

ethyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 6462758) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is ethyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Nameethyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID6462758
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Nameethyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCCOC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C13H16ClNO4S/c1-2-19-13(16)10-5-6-11(14)12(9-10)20(17,18)15-7-3-4-8-15/h5-6,9H,2-4,7-8H2,1H3
InChIKeyBMYQNTBJQTUYJU-UHFFFAOYSA-N
XLogP2.30
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of ethyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate (CID 6462758) is ethyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for ethyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for ethyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate is CCOC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of ethyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is BMYQNTBJQTUYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c1-2-19-13(16)10-5-6-11(14)12(9-10)20(17,18)15-7-3-4-8-15/h5-6,9H,2-4,7-8H2,1H3.
What are the key properties of ethyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
ethyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 317.79 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 6462758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).