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

C17H16Cl2O4S — CID 2199281

IUPAC(3,4-dichlorophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C17H16Cl2O4S/c1-12-2-5-14(6-3-12)24(21,22)9-8-17(20)23-11-13-4-7-15(18)16(19)10-13/h2-7,10H,8-9,11H2,1H3
InChIKeyLFNXYABGLSCYRW-UHFFFAOYSA-N
MW387.28 g/mol
LogP4.21
Rot. Bonds6

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

(3,4-dichlorophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 2199281) has the molecular formula C17H16Cl2O4S and a molecular weight of 387.28 g/mol. Its IUPAC name is (3,4-dichlorophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Name(3,4-dichlorophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID2199281
Molecular FormulaC17H16Cl2O4S
Molecular Weight387.28 g/mol
Exact Mass386.01
IUPAC Name(3,4-dichlorophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C17H16Cl2O4S/c1-12-2-5-14(6-3-12)24(21,22)9-8-17(20)23-11-13-4-7-15(18)16(19)10-13/h2-7,10H,8-9,11H2,1H3
InChIKeyLFNXYABGLSCYRW-UHFFFAOYSA-N
XLogP4.21
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.28
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of (3,4-dichlorophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate (CID 2199281) is (3,4-dichlorophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for (3,4-dichlorophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for (3,4-dichlorophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate is Cc1ccc(S(=O)(=O)CCC(=O)OCc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of (3,4-dichlorophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is LFNXYABGLSCYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2O4S/c1-12-2-5-14(6-3-12)24(21,22)9-8-17(20)23-11-13-4-7-15(18)16(19)10-13/h2-7,10H,8-9,11H2,1H3.
What are the key properties of (3,4-dichlorophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate?
(3,4-dichlorophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 387.28 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 2199281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).