tert-butyl 2-(3,4-dichlorophenyl)sulfonylpropanoate

C13H16Cl2O4S — CID 66337022

IUPACtert-butyl 2-(3,4-dichlorophenyl)sulfonylpropanoate
SMILESCC(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H16Cl2O4S/c1-8(12(16)19-13(2,3)4)20(17,18)9-5-6-10(14)11(15)7-9/h5-8H,1-4H3
InChIKeyJTZGNBNFGRWYMF-UHFFFAOYSA-N
MW339.24 g/mol
LogP3.50
Rot. Bonds3

About tert-butyl 2-(3,4-dichlorophenyl)sulfonylpropanoate

tert-butyl 2-(3,4-dichlorophenyl)sulfonylpropanoate (PubChem CID 66337022) has the molecular formula C13H16Cl2O4S and a molecular weight of 339.24 g/mol. Its IUPAC name is tert-butyl 2-(3,4-dichlorophenyl)sulfonylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-(3,4-dichlorophenyl)sulfonylpropanoate
PubChem CID66337022
Molecular FormulaC13H16Cl2O4S
Molecular Weight339.24 g/mol
Exact Mass338.01
IUPAC Nametert-butyl 2-(3,4-dichlorophenyl)sulfonylpropanoate
SMILESCC(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H16Cl2O4S/c1-8(12(16)19-13(2,3)4)20(17,18)9-5-6-10(14)11(15)7-9/h5-8H,1-4H3
InChIKeyJTZGNBNFGRWYMF-UHFFFAOYSA-N
XLogP3.50
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.24
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3,4-dichlorophenyl)sulfonylpropanoate?
The IUPAC name of tert-butyl 2-(3,4-dichlorophenyl)sulfonylpropanoate (CID 66337022) is tert-butyl 2-(3,4-dichlorophenyl)sulfonylpropanoate.
What is the SMILES notation for tert-butyl 2-(3,4-dichlorophenyl)sulfonylpropanoate?
The canonical SMILES for tert-butyl 2-(3,4-dichlorophenyl)sulfonylpropanoate is CC(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of tert-butyl 2-(3,4-dichlorophenyl)sulfonylpropanoate?
The InChIKey is JTZGNBNFGRWYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2O4S/c1-8(12(16)19-13(2,3)4)20(17,18)9-5-6-10(14)11(15)7-9/h5-8H,1-4H3.
What are the key properties of tert-butyl 2-(3,4-dichlorophenyl)sulfonylpropanoate?
tert-butyl 2-(3,4-dichlorophenyl)sulfonylpropanoate has a molecular weight of 339.24 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3,4-dichlorophenyl)sulfonylpropanoate is sourced from PubChem (CID 66337022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).