(4-chlorophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate

C17H17ClO4S — CID 1309944

IUPAC(4-chlorophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H17ClO4S/c1-13-2-8-16(9-3-13)23(20,21)11-10-17(19)22-12-14-4-6-15(18)7-5-14/h2-9H,10-12H2,1H3
InChIKeyYDVFCHFWXTUZKA-UHFFFAOYSA-N
MW352.84 g/mol
LogP3.56
Rot. Bonds6

About (4-chlorophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate

(4-chlorophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 1309944) has the molecular formula C17H17ClO4S and a molecular weight of 352.84 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID1309944
Molecular FormulaC17H17ClO4S
Molecular Weight352.84 g/mol
Exact Mass352.05
IUPAC Name(4-chlorophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H17ClO4S/c1-13-2-8-16(9-3-13)23(20,21)11-10-17(19)22-12-14-4-6-15(18)7-5-14/h2-9H,10-12H2,1H3
InChIKeyYDVFCHFWXTUZKA-UHFFFAOYSA-N
XLogP3.56
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.84
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4-chlorophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of (4-chlorophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate (CID 1309944) is (4-chlorophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for (4-chlorophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for (4-chlorophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate is Cc1ccc(S(=O)(=O)CCC(=O)OCc2ccc(Cl)cc2)cc1.
What is the InChIKey of (4-chlorophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is YDVFCHFWXTUZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO4S/c1-13-2-8-16(9-3-13)23(20,21)11-10-17(19)22-12-14-4-6-15(18)7-5-14/h2-9H,10-12H2,1H3.
What are the key properties of (4-chlorophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate?
(4-chlorophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 352.84 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 1309944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).