(2-ethoxyphenyl) 3-(4-chlorophenyl)sulfonylpropanoate

C17H17ClO5S — CID 55332110

IUPAC(2-ethoxyphenyl) 3-(4-chlorophenyl)sulfonylpropanoate
SMILESCCOc1ccccc1OC(=O)CCS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H17ClO5S/c1-2-22-15-5-3-4-6-16(15)23-17(19)11-12-24(20,21)14-9-7-13(18)8-10-14/h3-10H,2,11-12H2,1H3
InChIKeyQGUFCEJYOACABV-UHFFFAOYSA-N
MW368.84 g/mol
LogP3.51
Rot. Bonds7

About (2-ethoxyphenyl) 3-(4-chlorophenyl)sulfonylpropanoate

(2-ethoxyphenyl) 3-(4-chlorophenyl)sulfonylpropanoate (PubChem CID 55332110) has the molecular formula C17H17ClO5S and a molecular weight of 368.84 g/mol. Its IUPAC name is (2-ethoxyphenyl) 3-(4-chlorophenyl)sulfonylpropanoate.

Molecular Properties

Compound Name(2-ethoxyphenyl) 3-(4-chlorophenyl)sulfonylpropanoate
PubChem CID55332110
Molecular FormulaC17H17ClO5S
Molecular Weight368.84 g/mol
Exact Mass368.05
IUPAC Name(2-ethoxyphenyl) 3-(4-chlorophenyl)sulfonylpropanoate
SMILESCCOc1ccccc1OC(=O)CCS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H17ClO5S/c1-2-22-15-5-3-4-6-16(15)23-17(19)11-12-24(20,21)14-9-7-13(18)8-10-14/h3-10H,2,11-12H2,1H3
InChIKeyQGUFCEJYOACABV-UHFFFAOYSA-N
XLogP3.51
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.84
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
(3,4-dimethylphenyl) 3-(4-chlorophenyl)sulfonylpropanoate
CID 9097345
3-(4-chlorophenyl)sulfonyl-N-(2-propoxyphenyl)propanamide
CID 26898062
(2-ethoxyphenyl) 3-(2-ethoxyphenyl)propanoate
CID 176892707
[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 126190062
[2-oxo-2-(pentan-3-ylamino)ethyl] 3-(4-chlorophenyl)sulfonylpropanoate
CID 8874156
3-(4-chlorophenyl)sulfonyl-N-[5-(3,4-diethoxyphenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 43975968
ethyl 3-[4-(2-methylpropanoyl)phenyl]sulfonylpropanoate
CID 94779855
[2-(2-ethoxyanilino)-2-oxoethyl] 3-(2,5-dichlorophenyl)sulfonylpropanoate
CID 17260707
3-(4-chlorophenyl)sulfonyl-N-[(2S)-2-phenylpropyl]propanamide
CID 9302484
3-(4-chlorophenyl)sulfonyl-N-[(2R)-2-phenylpropyl]propanamide
CID 9302482
(2-ethoxyphenyl) 3-(4-methoxyphenyl)propanoate
CID 19221084

Frequently Asked Questions

What is the IUPAC name of (2-ethoxyphenyl) 3-(4-chlorophenyl)sulfonylpropanoate?
The IUPAC name of (2-ethoxyphenyl) 3-(4-chlorophenyl)sulfonylpropanoate (CID 55332110) is (2-ethoxyphenyl) 3-(4-chlorophenyl)sulfonylpropanoate.
What is the SMILES notation for (2-ethoxyphenyl) 3-(4-chlorophenyl)sulfonylpropanoate?
The canonical SMILES for (2-ethoxyphenyl) 3-(4-chlorophenyl)sulfonylpropanoate is CCOc1ccccc1OC(=O)CCS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2-ethoxyphenyl) 3-(4-chlorophenyl)sulfonylpropanoate?
The InChIKey is QGUFCEJYOACABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO5S/c1-2-22-15-5-3-4-6-16(15)23-17(19)11-12-24(20,21)14-9-7-13(18)8-10-14/h3-10H,2,11-12H2,1H3.
What are the key properties of (2-ethoxyphenyl) 3-(4-chlorophenyl)sulfonylpropanoate?
(2-ethoxyphenyl) 3-(4-chlorophenyl)sulfonylpropanoate has a molecular weight of 368.84 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxyphenyl) 3-(4-chlorophenyl)sulfonylpropanoate is sourced from PubChem (CID 55332110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).