2-(3-chloro-4-ethoxycarbonylphenyl)sulfanylacetic acid

C11H11ClO4S — CID 12993801

IUPAC2-(3-chloro-4-ethoxycarbonylphenyl)sulfanylacetic acid
SMILESCCOC(=O)c1ccc(SCC(=O)O)cc1Cl
InChIInChI=1S/C11H11ClO4S/c1-2-16-11(15)8-4-3-7(5-9(8)12)17-6-10(13)14/h3-5H,2,6H2,1H3,(H,13,14)
InChIKeyGBGVPWDAWUJFEN-UHFFFAOYSA-N
MW274.73 g/mol
LogP2.69
Rot. Bonds5

About 2-(3-chloro-4-ethoxycarbonylphenyl)sulfanylacetic acid

2-(3-chloro-4-ethoxycarbonylphenyl)sulfanylacetic acid (PubChem CID 12993801) has the molecular formula C11H11ClO4S and a molecular weight of 274.73 g/mol. Its IUPAC name is 2-(3-chloro-4-ethoxycarbonylphenyl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(3-chloro-4-ethoxycarbonylphenyl)sulfanylacetic acid
PubChem CID12993801
Molecular FormulaC11H11ClO4S
Molecular Weight274.73 g/mol
Exact Mass274.01
IUPAC Name2-(3-chloro-4-ethoxycarbonylphenyl)sulfanylacetic acid
SMILESCCOC(=O)c1ccc(SCC(=O)O)cc1Cl
InChIInChI=1S/C11H11ClO4S/c1-2-16-11(15)8-4-3-7(5-9(8)12)17-6-10(13)14/h3-5H,2,6H2,1H3,(H,13,14)
InChIKeyGBGVPWDAWUJFEN-UHFFFAOYSA-N
XLogP2.69
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.73
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-bromo-4-(2-ethoxy-2-oxoacetyl)phenyl]sulfanylacetic acid
CID 139839475
2-ethoxycarbonyl-4-ethylsulfanylbenzoic acid
CID 91876309
ethyl 4-ethylsulfanyl-2-methylbenzoate
CID 91876396
ethyl 4-ethylsulfanyl-2-hydroxybenzoate
CID 91876432
ethyl 2-chloro-4-propan-2-yloxybenzoate
CID 82551782
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
ethyl 2-chloro-4,5-dimethylbenzoate
CID 82550536
ethyl 2-chloro-4-propoxybenzoate
CID 82551799
ethyl 4-(2-bromoethyl)-2-chlorobenzoate
CID 174282952
ethyl 2-chloro-4-methanehydrazonoylbenzoate
CID 168530988
ethyl 4-ethylsulfanyl-2-methoxybenzoate
CID 91876131
ethyl 2-chloro-5-[[2-(3,4-dimethoxyphenyl)sulfanylacetyl]amino]benzoate
CID 38012801

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-ethoxycarbonylphenyl)sulfanylacetic acid?
The IUPAC name of 2-(3-chloro-4-ethoxycarbonylphenyl)sulfanylacetic acid (CID 12993801) is 2-(3-chloro-4-ethoxycarbonylphenyl)sulfanylacetic acid.
What is the SMILES notation for 2-(3-chloro-4-ethoxycarbonylphenyl)sulfanylacetic acid?
The canonical SMILES for 2-(3-chloro-4-ethoxycarbonylphenyl)sulfanylacetic acid is CCOC(=O)c1ccc(SCC(=O)O)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-ethoxycarbonylphenyl)sulfanylacetic acid?
The InChIKey is GBGVPWDAWUJFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO4S/c1-2-16-11(15)8-4-3-7(5-9(8)12)17-6-10(13)14/h3-5H,2,6H2,1H3,(H,13,14).
What are the key properties of 2-(3-chloro-4-ethoxycarbonylphenyl)sulfanylacetic acid?
2-(3-chloro-4-ethoxycarbonylphenyl)sulfanylacetic acid has a molecular weight of 274.73 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-ethoxycarbonylphenyl)sulfanylacetic acid is sourced from PubChem (CID 12993801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).