3-[(2-oxo-2-pentoxyethyl)sulfinylmethyl]benzoic acid

C15H20O5S — CID 123109722

IUPAC3-[(2-oxo-2-pentoxyethyl)sulfinylmethyl]benzoic acid
SMILESCCCCCOC(=O)CS(=O)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C15H20O5S/c1-2-3-4-8-20-14(16)11-21(19)10-12-6-5-7-13(9-12)15(17)18/h5-7,9H,2-4,8,10-11H2,1H3,(H,17,18)
InChIKeyVUPTZSKAYMPNCV-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.37
Rot. Bonds9

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

3-[(2-oxo-2-pentoxyethyl)sulfinylmethyl]benzoic acid (PubChem CID 123109722) has the molecular formula C15H20O5S and a molecular weight of 312.39 g/mol. Its IUPAC name is 3-[(2-oxo-2-pentoxyethyl)sulfinylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[(2-oxo-2-pentoxyethyl)sulfinylmethyl]benzoic acid
PubChem CID123109722
Molecular FormulaC15H20O5S
Molecular Weight312.39 g/mol
Exact Mass312.10
IUPAC Name3-[(2-oxo-2-pentoxyethyl)sulfinylmethyl]benzoic acid
SMILESCCCCCOC(=O)CS(=O)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C15H20O5S/c1-2-3-4-8-20-14(16)11-21(19)10-12-6-5-7-13(9-12)15(17)18/h5-7,9H,2-4,8,10-11H2,1H3,(H,17,18)
InChIKeyVUPTZSKAYMPNCV-UHFFFAOYSA-N
XLogP2.37
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.37
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

3-[[2-oxo-2-(2-propoxyethoxy)ethyl]sulfinylmethyl]benzoic acid
CID 123109739
3-[[2-oxo-2-(2-phenoxyethoxy)ethyl]sulfinylmethyl]benzoic acid
CID 123109736
3-[3-(4-ethylphenoxy)propylsulfinylmethyl]benzoic acid
CID 123109781
3-(3-nonoxycarbonylbenzoyl)oxycarbonylbenzoic acid
CID 146318577
hexyl 3-(aminomethyl)benzoate
CID 61302496
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
3-(2-carboxyethylsulfinylmethyl)benzoic acid
CID 123109769
3-[[2-(4-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123098878
3-[[2-(4-acetamidophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123109841
4-[[2-[(3-methoxycarbonylphenyl)methylsulfinyl]acetyl]amino]benzoic acid
CID 123109907
hexyl 4-oxo-4-phenylbutanoate
CID 12510433
dioctyl benzene-1,3-dicarboxylate;phthalic acid
CID 161370491

Frequently Asked Questions

What is the IUPAC name of 3-[(2-oxo-2-pentoxyethyl)sulfinylmethyl]benzoic acid?
The IUPAC name of 3-[(2-oxo-2-pentoxyethyl)sulfinylmethyl]benzoic acid (CID 123109722) is 3-[(2-oxo-2-pentoxyethyl)sulfinylmethyl]benzoic acid.
What is the SMILES notation for 3-[(2-oxo-2-pentoxyethyl)sulfinylmethyl]benzoic acid?
The canonical SMILES for 3-[(2-oxo-2-pentoxyethyl)sulfinylmethyl]benzoic acid is CCCCCOC(=O)CS(=O)Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(2-oxo-2-pentoxyethyl)sulfinylmethyl]benzoic acid?
The InChIKey is VUPTZSKAYMPNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5S/c1-2-3-4-8-20-14(16)11-21(19)10-12-6-5-7-13(9-12)15(17)18/h5-7,9H,2-4,8,10-11H2,1H3,(H,17,18).
What are the key properties of 3-[(2-oxo-2-pentoxyethyl)sulfinylmethyl]benzoic acid?
3-[(2-oxo-2-pentoxyethyl)sulfinylmethyl]benzoic acid has a molecular weight of 312.39 g/mol, XLogP of 2.37, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-oxo-2-pentoxyethyl)sulfinylmethyl]benzoic acid is sourced from PubChem (CID 123109722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).