methyl 3-(3,4-dichlorophenyl)sulfonylpropanoate

C10H10Cl2O4S — CID 547830

IUPACmethyl 3-(3,4-dichlorophenyl)sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H10Cl2O4S/c1-16-10(13)4-5-17(14,15)7-2-3-8(11)9(12)6-7/h2-3,6H,4-5H2,1H3
InChIKeyIBUBRQFWEUQPFW-UHFFFAOYSA-N
MW297.16 g/mol
LogP2.33
Rot. Bonds4

About methyl 3-(3,4-dichlorophenyl)sulfonylpropanoate

methyl 3-(3,4-dichlorophenyl)sulfonylpropanoate (PubChem CID 547830) has the molecular formula C10H10Cl2O4S and a molecular weight of 297.16 g/mol. Its IUPAC name is methyl 3-(3,4-dichlorophenyl)sulfonylpropanoate.

Molecular Properties

Compound Namemethyl 3-(3,4-dichlorophenyl)sulfonylpropanoate
PubChem CID547830
Molecular FormulaC10H10Cl2O4S
Molecular Weight297.16 g/mol
Exact Mass295.97
IUPAC Namemethyl 3-(3,4-dichlorophenyl)sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H10Cl2O4S/c1-16-10(13)4-5-17(14,15)7-2-3-8(11)9(12)6-7/h2-3,6H,4-5H2,1H3
InChIKeyIBUBRQFWEUQPFW-UHFFFAOYSA-N
XLogP2.33
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.16
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4-dichlorophenyl)sulfonylpropanoate?
The IUPAC name of methyl 3-(3,4-dichlorophenyl)sulfonylpropanoate (CID 547830) is methyl 3-(3,4-dichlorophenyl)sulfonylpropanoate.
What is the SMILES notation for methyl 3-(3,4-dichlorophenyl)sulfonylpropanoate?
The canonical SMILES for methyl 3-(3,4-dichlorophenyl)sulfonylpropanoate is COC(=O)CCS(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl 3-(3,4-dichlorophenyl)sulfonylpropanoate?
The InChIKey is IBUBRQFWEUQPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2O4S/c1-16-10(13)4-5-17(14,15)7-2-3-8(11)9(12)6-7/h2-3,6H,4-5H2,1H3.
What are the key properties of methyl 3-(3,4-dichlorophenyl)sulfonylpropanoate?
methyl 3-(3,4-dichlorophenyl)sulfonylpropanoate has a molecular weight of 297.16 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4-dichlorophenyl)sulfonylpropanoate is sourced from PubChem (CID 547830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).