ethyl 2-[4-[3-(4-chlorophenyl)sulfinylpropyl]phenyl]acetate

C19H21ClO3S — CID 14442081

IUPACethyl 2-[4-[3-(4-chlorophenyl)sulfinylpropyl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(CCCS(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H21ClO3S/c1-2-23-19(21)14-16-7-5-15(6-8-16)4-3-13-24(22)18-11-9-17(20)10-12-18/h5-12H,2-4,13-14H2,1H3
InChIKeyNRGMWUPMDMCPTF-UHFFFAOYSA-N
MW364.89 g/mol
LogP4.19
Rot. Bonds8

About ethyl 2-[4-[3-(4-chlorophenyl)sulfinylpropyl]phenyl]acetate

ethyl 2-[4-[3-(4-chlorophenyl)sulfinylpropyl]phenyl]acetate (PubChem CID 14442081) has the molecular formula C19H21ClO3S and a molecular weight of 364.89 g/mol. Its IUPAC name is ethyl 2-[4-[3-(4-chlorophenyl)sulfinylpropyl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[3-(4-chlorophenyl)sulfinylpropyl]phenyl]acetate
PubChem CID14442081
Molecular FormulaC19H21ClO3S
Molecular Weight364.89 g/mol
Exact Mass364.09
IUPAC Nameethyl 2-[4-[3-(4-chlorophenyl)sulfinylpropyl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(CCCS(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H21ClO3S/c1-2-23-19(21)14-16-7-5-15(6-8-16)4-3-13-24(22)18-11-9-17(20)10-12-18/h5-12H,2-4,13-14H2,1H3
InChIKeyNRGMWUPMDMCPTF-UHFFFAOYSA-N
XLogP4.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.89
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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propyl 2-(4-butylphenyl)acetate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-(4-chlorophenyl)sulfinylpropyl]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[3-(4-chlorophenyl)sulfinylpropyl]phenyl]acetate (CID 14442081) is ethyl 2-[4-[3-(4-chlorophenyl)sulfinylpropyl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[3-(4-chlorophenyl)sulfinylpropyl]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[3-(4-chlorophenyl)sulfinylpropyl]phenyl]acetate is CCOC(=O)Cc1ccc(CCCS(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[3-(4-chlorophenyl)sulfinylpropyl]phenyl]acetate?
The InChIKey is NRGMWUPMDMCPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClO3S/c1-2-23-19(21)14-16-7-5-15(6-8-16)4-3-13-24(22)18-11-9-17(20)10-12-18/h5-12H,2-4,13-14H2,1H3.
What are the key properties of ethyl 2-[4-[3-(4-chlorophenyl)sulfinylpropyl]phenyl]acetate?
ethyl 2-[4-[3-(4-chlorophenyl)sulfinylpropyl]phenyl]acetate has a molecular weight of 364.89 g/mol, XLogP of 4.19, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-(4-chlorophenyl)sulfinylpropyl]phenyl]acetate is sourced from PubChem (CID 14442081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).