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

C18H18O6S — CID 123109736

IUPAC3-[[2-oxo-2-(2-phenoxyethoxy)ethyl]sulfinylmethyl]benzoic acid
SMILESO=C(CS(=O)Cc1cccc(C(=O)O)c1)OCCOc1ccccc1
InChIInChI=1S/C18H18O6S/c19-17(24-10-9-23-16-7-2-1-3-8-16)13-25(22)12-14-5-4-6-15(11-14)18(20)21/h1-8,11H,9-10,12-13H2,(H,20,21)
InChIKeyTULJYZJEBQSZIQ-UHFFFAOYSA-N
MW362.40 g/mol
LogP2.26
Rot. Bonds9

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

3-[[2-oxo-2-(2-phenoxyethoxy)ethyl]sulfinylmethyl]benzoic acid (PubChem CID 123109736) has the molecular formula C18H18O6S and a molecular weight of 362.40 g/mol. Its IUPAC name is 3-[[2-oxo-2-(2-phenoxyethoxy)ethyl]sulfinylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-oxo-2-(2-phenoxyethoxy)ethyl]sulfinylmethyl]benzoic acid
PubChem CID123109736
Molecular FormulaC18H18O6S
Molecular Weight362.40 g/mol
Exact Mass362.08
IUPAC Name3-[[2-oxo-2-(2-phenoxyethoxy)ethyl]sulfinylmethyl]benzoic acid
SMILESO=C(CS(=O)Cc1cccc(C(=O)O)c1)OCCOc1ccccc1
InChIInChI=1S/C18H18O6S/c19-17(24-10-9-23-16-7-2-1-3-8-16)13-25(22)12-14-5-4-6-15(11-14)18(20)21/h1-8,11H,9-10,12-13H2,(H,20,21)
InChIKeyTULJYZJEBQSZIQ-UHFFFAOYSA-N
XLogP2.26
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 52.26
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-(2-propoxyethoxy)ethyl]sulfinylmethyl]benzoic acid
CID 123109739
3-[(2-oxo-2-pentoxyethyl)sulfinylmethyl]benzoic acid
CID 123109722
3-(2-carboxyethylsulfinylmethyl)benzoic acid
CID 123109769
bis(2-phenoxyethyl) benzene-1,2-dicarboxylate;bis(2-phenoxyethyl) benzene-1,3-dicarboxylate
CID 167602955
[3-(2-phenylethoxycarbonyl)phenyl] 3-(2-phenoxyethoxy)benzoate
CID 17162297
3-[3-[3-(4-phenoxybutoxy)phenyl]propoxycarbamoyl]benzoic acid
CID 57247478
2-(2-phenoxyethoxy)ethyl 3-[3-[3-oxo-3-[2-(2-phenoxyethoxy)ethoxy]propyl]phenyl]propanoate
CID 158754091
2-phenoxyethyl 3-sulfanylbenzoate
CID 107018511
2-phenylethyl 3-(methylsulfinylmethyl)benzoate
CID 134003713
3-[(2-methoxy-2-oxo-1-phenylethyl)sulfinylmethyl]benzoic acid
CID 123109865
4-[[2-[(3-methoxycarbonylphenyl)methylsulfinyl]acetyl]amino]benzoic acid
CID 123109907
3-[[2-(4-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123098878

Frequently Asked Questions

What is the IUPAC name of 3-[[2-oxo-2-(2-phenoxyethoxy)ethyl]sulfinylmethyl]benzoic acid?
The IUPAC name of 3-[[2-oxo-2-(2-phenoxyethoxy)ethyl]sulfinylmethyl]benzoic acid (CID 123109736) is 3-[[2-oxo-2-(2-phenoxyethoxy)ethyl]sulfinylmethyl]benzoic acid.
What is the SMILES notation for 3-[[2-oxo-2-(2-phenoxyethoxy)ethyl]sulfinylmethyl]benzoic acid?
The canonical SMILES for 3-[[2-oxo-2-(2-phenoxyethoxy)ethyl]sulfinylmethyl]benzoic acid is O=C(CS(=O)Cc1cccc(C(=O)O)c1)OCCOc1ccccc1.
What is the InChIKey of 3-[[2-oxo-2-(2-phenoxyethoxy)ethyl]sulfinylmethyl]benzoic acid?
The InChIKey is TULJYZJEBQSZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O6S/c19-17(24-10-9-23-16-7-2-1-3-8-16)13-25(22)12-14-5-4-6-15(11-14)18(20)21/h1-8,11H,9-10,12-13H2,(H,20,21).
What are the key properties of 3-[[2-oxo-2-(2-phenoxyethoxy)ethyl]sulfinylmethyl]benzoic acid?
3-[[2-oxo-2-(2-phenoxyethoxy)ethyl]sulfinylmethyl]benzoic acid has a molecular weight of 362.40 g/mol, XLogP of 2.26, 9 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-phenoxyethoxy)ethyl]sulfinylmethyl]benzoic acid is sourced from PubChem (CID 123109736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).