(3,4-dimethylphenyl) 3-(4-chlorophenyl)sulfonylpropanoate

C17H17ClO4S — CID 9097345

IUPAC(3,4-dimethylphenyl) 3-(4-chlorophenyl)sulfonylpropanoate
SMILESCc1ccc(OC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)cc1C
InChIInChI=1S/C17H17ClO4S/c1-12-3-6-15(11-13(12)2)22-17(19)9-10-23(20,21)16-7-4-14(18)5-8-16/h3-8,11H,9-10H2,1-2H3
InChIKeyXJNZPEPPHQWAIS-UHFFFAOYSA-N
MW352.84 g/mol
LogP3.73
Rot. Bonds5

About (3,4-dimethylphenyl) 3-(4-chlorophenyl)sulfonylpropanoate

(3,4-dimethylphenyl) 3-(4-chlorophenyl)sulfonylpropanoate (PubChem CID 9097345) has the molecular formula C17H17ClO4S and a molecular weight of 352.84 g/mol. Its IUPAC name is (3,4-dimethylphenyl) 3-(4-chlorophenyl)sulfonylpropanoate.

Molecular Properties

Compound Name(3,4-dimethylphenyl) 3-(4-chlorophenyl)sulfonylpropanoate
PubChem CID9097345
Molecular FormulaC17H17ClO4S
Molecular Weight352.84 g/mol
Exact Mass352.05
IUPAC Name(3,4-dimethylphenyl) 3-(4-chlorophenyl)sulfonylpropanoate
SMILESCc1ccc(OC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)cc1C
InChIInChI=1S/C17H17ClO4S/c1-12-3-6-15(11-13(12)2)22-17(19)9-10-23(20,21)16-7-4-14(18)5-8-16/h3-8,11H,9-10H2,1-2H3
InChIKeyXJNZPEPPHQWAIS-UHFFFAOYSA-N
XLogP3.73
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.84
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-tert-butyl-2-methylphenyl) 3-(4-chlorophenyl)sulfonylpropanoate
CID 16550533
methyl 3-(6-chloronaphthalen-2-yl)sulfonylpropanoate
CID 11335965
(2-ethoxyphenyl) 3-(4-chlorophenyl)sulfonylpropanoate
CID 55332110
(4-methyl-2-oxochromen-7-yl) 3-(4-methylphenyl)sulfonylpropanoate
CID 24979814
(3,4-dimethylphenyl) 4-chlorobenzoate
CID 723826
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-(4-chlorophenyl)sulfonylpropanoate
CID 2355618
(3,4-dimethylphenyl) 4-chlorobenzoate;methane
CID 159732966
N-[2-(4-chlorophenoxy)ethyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 9171522
(3,4-dimethylphenyl) octanoate
CID 91711444
(3,4-dimethylphenyl) 3-phenylpropanoate
CID 733835
[2-(4-methoxyanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate
CID 2646201
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168624

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl) 3-(4-chlorophenyl)sulfonylpropanoate?
The IUPAC name of (3,4-dimethylphenyl) 3-(4-chlorophenyl)sulfonylpropanoate (CID 9097345) is (3,4-dimethylphenyl) 3-(4-chlorophenyl)sulfonylpropanoate.
What is the SMILES notation for (3,4-dimethylphenyl) 3-(4-chlorophenyl)sulfonylpropanoate?
The canonical SMILES for (3,4-dimethylphenyl) 3-(4-chlorophenyl)sulfonylpropanoate is Cc1ccc(OC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)cc1C.
What is the InChIKey of (3,4-dimethylphenyl) 3-(4-chlorophenyl)sulfonylpropanoate?
The InChIKey is XJNZPEPPHQWAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO4S/c1-12-3-6-15(11-13(12)2)22-17(19)9-10-23(20,21)16-7-4-14(18)5-8-16/h3-8,11H,9-10H2,1-2H3.
What are the key properties of (3,4-dimethylphenyl) 3-(4-chlorophenyl)sulfonylpropanoate?
(3,4-dimethylphenyl) 3-(4-chlorophenyl)sulfonylpropanoate has a molecular weight of 352.84 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl) 3-(4-chlorophenyl)sulfonylpropanoate is sourced from PubChem (CID 9097345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).