3-[[2-oxo-2-(2-propoxyethoxy)ethyl]sulfinylmethyl]benzoic acid

C15H20O6S — CID 123109739

IUPAC3-[[2-oxo-2-(2-propoxyethoxy)ethyl]sulfinylmethyl]benzoic acid
SMILESCCCOCCOC(=O)CS(=O)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C15H20O6S/c1-2-6-20-7-8-21-14(16)11-22(19)10-12-4-3-5-13(9-12)15(17)18/h3-5,9H,2,6-8,10-11H2,1H3,(H,17,18)
InChIKeyAMLZPEZNNIZIPC-UHFFFAOYSA-N
MW328.39 g/mol
LogP1.60
Rot. Bonds10

About 3-[[2-oxo-2-(2-propoxyethoxy)ethyl]sulfinylmethyl]benzoic acid

3-[[2-oxo-2-(2-propoxyethoxy)ethyl]sulfinylmethyl]benzoic acid (PubChem CID 123109739) has the molecular formula C15H20O6S and a molecular weight of 328.39 g/mol. Its IUPAC name is 3-[[2-oxo-2-(2-propoxyethoxy)ethyl]sulfinylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-oxo-2-(2-propoxyethoxy)ethyl]sulfinylmethyl]benzoic acid
PubChem CID123109739
Molecular FormulaC15H20O6S
Molecular Weight328.39 g/mol
Exact Mass328.10
IUPAC Name3-[[2-oxo-2-(2-propoxyethoxy)ethyl]sulfinylmethyl]benzoic acid
SMILESCCCOCCOC(=O)CS(=O)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C15H20O6S/c1-2-6-20-7-8-21-14(16)11-22(19)10-12-4-3-5-13(9-12)15(17)18/h3-5,9H,2,6-8,10-11H2,1H3,(H,17,18)
InChIKeyAMLZPEZNNIZIPC-UHFFFAOYSA-N
XLogP1.60
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-oxo-2-pentoxyethyl)sulfinylmethyl]benzoic acid
CID 123109722
3-[[2-oxo-2-(2-phenoxyethoxy)ethyl]sulfinylmethyl]benzoic acid
CID 123109736
3-(2-carboxyethylsulfinylmethyl)benzoic acid
CID 123109769
3-[3-(4-ethylphenoxy)propylsulfinylmethyl]benzoic acid
CID 123109781
3-(2-butoxyethoxycarbonyl)benzoic acid
CID 54097430
4-[[2-[(3-methoxycarbonylphenyl)methylsulfinyl]acetyl]amino]benzoic acid
CID 123109907
methyl 3-[2-(2-propoxyethoxy)ethoxymethyl]benzoate
CID 157191874
3-[2-oxo-2-(2-propoxyethoxy)ethyl]sulfinylpropanoic acid
CID 123114382
2-decoxyethyl 3-butylbenzoate
CID 140608717
3-[[2-(4-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123098878
3-[[2-(4-acetamidophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123109841
2-propoxyethyl 3-chlorobenzoate
CID 71145499

Frequently Asked Questions

What is the IUPAC name of 3-[[2-oxo-2-(2-propoxyethoxy)ethyl]sulfinylmethyl]benzoic acid?
The IUPAC name of 3-[[2-oxo-2-(2-propoxyethoxy)ethyl]sulfinylmethyl]benzoic acid (CID 123109739) is 3-[[2-oxo-2-(2-propoxyethoxy)ethyl]sulfinylmethyl]benzoic acid.
What is the SMILES notation for 3-[[2-oxo-2-(2-propoxyethoxy)ethyl]sulfinylmethyl]benzoic acid?
The canonical SMILES for 3-[[2-oxo-2-(2-propoxyethoxy)ethyl]sulfinylmethyl]benzoic acid is CCCOCCOC(=O)CS(=O)Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-oxo-2-(2-propoxyethoxy)ethyl]sulfinylmethyl]benzoic acid?
The InChIKey is AMLZPEZNNIZIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O6S/c1-2-6-20-7-8-21-14(16)11-22(19)10-12-4-3-5-13(9-12)15(17)18/h3-5,9H,2,6-8,10-11H2,1H3,(H,17,18).
What are the key properties of 3-[[2-oxo-2-(2-propoxyethoxy)ethyl]sulfinylmethyl]benzoic acid?
3-[[2-oxo-2-(2-propoxyethoxy)ethyl]sulfinylmethyl]benzoic acid has a molecular weight of 328.39 g/mol, XLogP of 1.60, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-oxo-2-(2-propoxyethoxy)ethyl]sulfinylmethyl]benzoic acid is sourced from PubChem (CID 123109739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).