2-chloro-6-(2-ethylsulfonylethoxy)benzoic acid

C11H13ClO5S — CID 113276812

IUPAC2-chloro-6-(2-ethylsulfonylethoxy)benzoic acid
SMILESCCS(=O)(=O)CCOc1cccc(Cl)c1C(=O)O
InChIInChI=1S/C11H13ClO5S/c1-2-18(15,16)7-6-17-9-5-3-4-8(12)10(9)11(13)14/h3-5H,2,6-7H2,1H3,(H,13,14)
InChIKeyHCRINMCGILLFQS-UHFFFAOYSA-N
MW292.74 g/mol
LogP1.85
Rot. Bonds6

About 2-chloro-6-(2-ethylsulfonylethoxy)benzoic acid

2-chloro-6-(2-ethylsulfonylethoxy)benzoic acid (PubChem CID 113276812) has the molecular formula C11H13ClO5S and a molecular weight of 292.74 g/mol. Its IUPAC name is 2-chloro-6-(2-ethylsulfonylethoxy)benzoic acid.

Molecular Properties

Compound Name2-chloro-6-(2-ethylsulfonylethoxy)benzoic acid
PubChem CID113276812
Molecular FormulaC11H13ClO5S
Molecular Weight292.74 g/mol
Exact Mass292.02
IUPAC Name2-chloro-6-(2-ethylsulfonylethoxy)benzoic acid
SMILESCCS(=O)(=O)CCOc1cccc(Cl)c1C(=O)O
InChIInChI=1S/C11H13ClO5S/c1-2-18(15,16)7-6-17-9-5-3-4-8(12)10(9)11(13)14/h3-5H,2,6-7H2,1H3,(H,13,14)
InChIKeyHCRINMCGILLFQS-UHFFFAOYSA-N
XLogP1.85
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.74
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-6-(2-ethylsulfonylethoxy)benzenecarboximidamide
CID 113277394
2-chloro-6-(2-phenoxyethoxy)benzoic acid
CID 28604962
2-chloro-6-(ethoxymethoxy)benzoic acid
CID 114320348
2-chloro-6-(2-ethylsulfonylethoxy)benzaldehyde
CID 60790501
2-chloro-6-[4-(dimethylamino)-4-oxobutoxy]benzoic acid
CID 113276802
2-chloro-6-(6-ethoxy-6-oxohexoxy)benzoic acid
CID 114320250
2-chloro-6-(2-methylpropoxy)benzoic acid
CID 19005159
2-chloro-6-(2-ethylsulfonylethoxy)benzonitrile
CID 113277263
2-(3-ethylsulfonylpropoxy)-6-nitrobenzoic acid
CID 107341226
2-chloro-6-propan-2-yloxybenzoic acid
CID 28604889
2-chloro-6-[(3-chloro-2-fluorophenyl)methoxy]benzoic acid
CID 102856041
2,6-dipropoxybenzoyl iodide
CID 19912030

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(2-ethylsulfonylethoxy)benzoic acid?
The IUPAC name of 2-chloro-6-(2-ethylsulfonylethoxy)benzoic acid (CID 113276812) is 2-chloro-6-(2-ethylsulfonylethoxy)benzoic acid.
What is the SMILES notation for 2-chloro-6-(2-ethylsulfonylethoxy)benzoic acid?
The canonical SMILES for 2-chloro-6-(2-ethylsulfonylethoxy)benzoic acid is CCS(=O)(=O)CCOc1cccc(Cl)c1C(=O)O.
What is the InChIKey of 2-chloro-6-(2-ethylsulfonylethoxy)benzoic acid?
The InChIKey is HCRINMCGILLFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO5S/c1-2-18(15,16)7-6-17-9-5-3-4-8(12)10(9)11(13)14/h3-5H,2,6-7H2,1H3,(H,13,14).
What are the key properties of 2-chloro-6-(2-ethylsulfonylethoxy)benzoic acid?
2-chloro-6-(2-ethylsulfonylethoxy)benzoic acid has a molecular weight of 292.74 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(2-ethylsulfonylethoxy)benzoic acid is sourced from PubChem (CID 113276812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).