ethyl 2-(4-chlorophenyl)sulfonylbutanoate

C12H15ClO4S — CID 13285177

IUPACethyl 2-(4-chlorophenyl)sulfonylbutanoate
SMILESCCOC(=O)C(CC)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H15ClO4S/c1-3-11(12(14)17-4-2)18(15,16)10-7-5-9(13)6-8-10/h5-8,11H,3-4H2,1-2H3
InChIKeyDSMNDMZXQSJBRS-UHFFFAOYSA-N
MW290.77 g/mol
LogP2.46
Rot. Bonds5

About ethyl 2-(4-chlorophenyl)sulfonylbutanoate

ethyl 2-(4-chlorophenyl)sulfonylbutanoate (PubChem CID 13285177) has the molecular formula C12H15ClO4S and a molecular weight of 290.77 g/mol. Its IUPAC name is ethyl 2-(4-chlorophenyl)sulfonylbutanoate.

Molecular Properties

Compound Nameethyl 2-(4-chlorophenyl)sulfonylbutanoate
PubChem CID13285177
Molecular FormulaC12H15ClO4S
Molecular Weight290.77 g/mol
Exact Mass290.04
IUPAC Nameethyl 2-(4-chlorophenyl)sulfonylbutanoate
SMILESCCOC(=O)C(CC)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H15ClO4S/c1-3-11(12(14)17-4-2)18(15,16)10-7-5-9(13)6-8-10/h5-8,11H,3-4H2,1-2H3
InChIKeyDSMNDMZXQSJBRS-UHFFFAOYSA-N
XLogP2.46
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.77
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chlorophenyl)sulfonylbutanoate?
The IUPAC name of ethyl 2-(4-chlorophenyl)sulfonylbutanoate (CID 13285177) is ethyl 2-(4-chlorophenyl)sulfonylbutanoate.
What is the SMILES notation for ethyl 2-(4-chlorophenyl)sulfonylbutanoate?
The canonical SMILES for ethyl 2-(4-chlorophenyl)sulfonylbutanoate is CCOC(=O)C(CC)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-(4-chlorophenyl)sulfonylbutanoate?
The InChIKey is DSMNDMZXQSJBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO4S/c1-3-11(12(14)17-4-2)18(15,16)10-7-5-9(13)6-8-10/h5-8,11H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(4-chlorophenyl)sulfonylbutanoate?
ethyl 2-(4-chlorophenyl)sulfonylbutanoate has a molecular weight of 290.77 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chlorophenyl)sulfonylbutanoate is sourced from PubChem (CID 13285177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).