2-chloro-5-[3-(2-methoxyethoxy)propylsulfinyl]benzoic acid

C13H17ClO5S — CID 103411649

IUPAC2-chloro-5-[3-(2-methoxyethoxy)propylsulfinyl]benzoic acid
SMILESCOCCOCCCS(=O)c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C13H17ClO5S/c1-18-6-7-19-5-2-8-20(17)10-3-4-12(14)11(9-10)13(15)16/h3-4,9H,2,5-8H2,1H3,(H,15,16)
InChIKeyDUOIAELIOQNMFJ-UHFFFAOYSA-N
MW320.79 g/mol
LogP2.20
Rot. Bonds9

About 2-chloro-5-[3-(2-methoxyethoxy)propylsulfinyl]benzoic acid

2-chloro-5-[3-(2-methoxyethoxy)propylsulfinyl]benzoic acid (PubChem CID 103411649) has the molecular formula C13H17ClO5S and a molecular weight of 320.79 g/mol. Its IUPAC name is 2-chloro-5-[3-(2-methoxyethoxy)propylsulfinyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[3-(2-methoxyethoxy)propylsulfinyl]benzoic acid
PubChem CID103411649
Molecular FormulaC13H17ClO5S
Molecular Weight320.79 g/mol
Exact Mass320.05
IUPAC Name2-chloro-5-[3-(2-methoxyethoxy)propylsulfinyl]benzoic acid
SMILESCOCCOCCCS(=O)c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C13H17ClO5S/c1-18-6-7-19-5-2-8-20(17)10-3-4-12(14)11(9-10)13(15)16/h3-4,9H,2,5-8H2,1H3,(H,15,16)
InChIKeyDUOIAELIOQNMFJ-UHFFFAOYSA-N
XLogP2.20
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.79
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-(4-methoxybutylsulfinyl)benzoic acid
CID 104539441
2-bromo-5-[3-(2-methoxyethoxy)propylsulfinyl]benzoic acid
CID 103411648
2-chloro-5-(cyclopropylmethoxymethylsulfinyl)benzoic acid
CID 106930396
2-chloro-4-(3-ethoxypropylsulfinyl)aniline
CID 81202350
2-chloro-5-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]benzoic acid
CID 103013353
1-(3,4-dichlorophenyl)-5-(2-methoxyethoxy)pentan-1-one
CID 70626550
2-chloro-5-[(1-methylpyrazol-3-yl)methylsulfinyl]benzoic acid
CID 113371874
3-carboxy-4-chlorobenzenesulfinate
CID 59706466
2-chloro-5-(2-methoxyethylsulfonyl)benzoic acid
CID 43141002
2-chloro-4-[2-(2-methoxyethoxy)ethylsulfamoyl]benzoic acid
CID 104654540
3-chloro-4-[2-(3-methoxypropoxy)ethoxymethyl]benzoic acid
CID 103175941
2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 2,5-dichlorobenzoate
CID 101066319

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3-(2-methoxyethoxy)propylsulfinyl]benzoic acid?
The IUPAC name of 2-chloro-5-[3-(2-methoxyethoxy)propylsulfinyl]benzoic acid (CID 103411649) is 2-chloro-5-[3-(2-methoxyethoxy)propylsulfinyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[3-(2-methoxyethoxy)propylsulfinyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[3-(2-methoxyethoxy)propylsulfinyl]benzoic acid is COCCOCCCS(=O)c1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[3-(2-methoxyethoxy)propylsulfinyl]benzoic acid?
The InChIKey is DUOIAELIOQNMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO5S/c1-18-6-7-19-5-2-8-20(17)10-3-4-12(14)11(9-10)13(15)16/h3-4,9H,2,5-8H2,1H3,(H,15,16).
What are the key properties of 2-chloro-5-[3-(2-methoxyethoxy)propylsulfinyl]benzoic acid?
2-chloro-5-[3-(2-methoxyethoxy)propylsulfinyl]benzoic acid has a molecular weight of 320.79 g/mol, XLogP of 2.20, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[3-(2-methoxyethoxy)propylsulfinyl]benzoic acid is sourced from PubChem (CID 103411649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).