2-chloro-5-(3-ethoxy-3-oxopropyl)sulfanylbenzoic acid

C12H13ClO4S — CID 82365816

IUPAC2-chloro-5-(3-ethoxy-3-oxopropyl)sulfanylbenzoic acid
SMILESCCOC(=O)CCSc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C12H13ClO4S/c1-2-17-11(14)5-6-18-8-3-4-10(13)9(7-8)12(15)16/h3-4,7H,2,5-6H2,1H3,(H,15,16)
InChIKeyFJEFVHZMSPDOFX-UHFFFAOYSA-N
MW288.75 g/mol
LogP3.08
Rot. Bonds6

About 2-chloro-5-(3-ethoxy-3-oxopropyl)sulfanylbenzoic acid

2-chloro-5-(3-ethoxy-3-oxopropyl)sulfanylbenzoic acid (PubChem CID 82365816) has the molecular formula C12H13ClO4S and a molecular weight of 288.75 g/mol. Its IUPAC name is 2-chloro-5-(3-ethoxy-3-oxopropyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-chloro-5-(3-ethoxy-3-oxopropyl)sulfanylbenzoic acid
PubChem CID82365816
Molecular FormulaC12H13ClO4S
Molecular Weight288.75 g/mol
Exact Mass288.02
IUPAC Name2-chloro-5-(3-ethoxy-3-oxopropyl)sulfanylbenzoic acid
SMILESCCOC(=O)CCSc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C12H13ClO4S/c1-2-17-11(14)5-6-18-8-3-4-10(13)9(7-8)12(15)16/h3-4,7H,2,5-6H2,1H3,(H,15,16)
InChIKeyFJEFVHZMSPDOFX-UHFFFAOYSA-N
XLogP3.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.75
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-anthracen-2-ylsulfanylpropanoate
CID 11659590
ethyl 3-[4-(aminomethyl)phenyl]sulfanylpropanoate
CID 69208955
2-chloro-5-(2-hydrazinyl-2-oxoethyl)sulfanylbenzoic acid
CID 82365787
methyl 4-(3-ethoxy-3-oxopropyl)sulfanylbenzoate
CID 125468867
ethyl 4-(3-chlorophenyl)sulfanylbutanoate
CID 117058890
5-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-2-chlorobenzoic acid
CID 113371637
butyl 3-(4-chlorophenyl)sulfanylpropanoate
CID 16750592
2-ethoxycarbonyl-4-ethylsulfanylbenzoic acid
CID 91876309
ethyl 3-(2-amino-4-chlorophenyl)sulfanylpropanoate
CID 61319245
ethyl 4-(4-methylphenyl)sulfanylbutanoate
CID 13142857
hydrazinyl 3-(3,4-dimethylphenyl)sulfanylpropanoate
CID 66337335
ethyl 3-[3-(1-methoxyethenyl)phenyl]sulfanylpropanoate
CID 167307461

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(3-ethoxy-3-oxopropyl)sulfanylbenzoic acid?
The IUPAC name of 2-chloro-5-(3-ethoxy-3-oxopropyl)sulfanylbenzoic acid (CID 82365816) is 2-chloro-5-(3-ethoxy-3-oxopropyl)sulfanylbenzoic acid.
What is the SMILES notation for 2-chloro-5-(3-ethoxy-3-oxopropyl)sulfanylbenzoic acid?
The canonical SMILES for 2-chloro-5-(3-ethoxy-3-oxopropyl)sulfanylbenzoic acid is CCOC(=O)CCSc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-(3-ethoxy-3-oxopropyl)sulfanylbenzoic acid?
The InChIKey is FJEFVHZMSPDOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4S/c1-2-17-11(14)5-6-18-8-3-4-10(13)9(7-8)12(15)16/h3-4,7H,2,5-6H2,1H3,(H,15,16).
What are the key properties of 2-chloro-5-(3-ethoxy-3-oxopropyl)sulfanylbenzoic acid?
2-chloro-5-(3-ethoxy-3-oxopropyl)sulfanylbenzoic acid has a molecular weight of 288.75 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(3-ethoxy-3-oxopropyl)sulfanylbenzoic acid is sourced from PubChem (CID 82365816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).