4-[[1-(2-methoxyethoxy)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid

C14H18O6S — CID 123106891

IUPAC4-[[1-(2-methoxyethoxy)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
SMILESCOCCOC(=O)C(C)S(=O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H18O6S/c1-10(14(17)20-8-7-19-2)21(18)9-11-3-5-12(6-4-11)13(15)16/h3-6,10H,7-9H2,1-2H3,(H,15,16)
InChIKeyHHYISDLEBNPVIZ-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.21
Rot. Bonds8

About 4-[[1-(2-methoxyethoxy)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid

4-[[1-(2-methoxyethoxy)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid (PubChem CID 123106891) has the molecular formula C14H18O6S and a molecular weight of 314.36 g/mol. Its IUPAC name is 4-[[1-(2-methoxyethoxy)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-(2-methoxyethoxy)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
PubChem CID123106891
Molecular FormulaC14H18O6S
Molecular Weight314.36 g/mol
Exact Mass314.08
IUPAC Name4-[[1-(2-methoxyethoxy)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
SMILESCOCCOC(=O)C(C)S(=O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H18O6S/c1-10(14(17)20-8-7-19-2)21(18)9-11-3-5-12(6-4-11)13(15)16/h3-6,10H,7-9H2,1-2H3,(H,15,16)
InChIKeyHHYISDLEBNPVIZ-UHFFFAOYSA-N
XLogP1.21
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.21
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

4-[(1-oxo-1-propan-2-yloxypropan-2-yl)sulfinylmethyl]benzoic acid
CID 123106877
4-[(1-butan-2-yloxy-1-oxopropan-2-yl)sulfinylmethyl]benzoic acid
CID 123106881
4-(1-phenylethylsulfinylmethyl)benzoic acid
CID 123106924
4-[(4-methoxybutan-2-ylamino)methyl]benzoic acid
CID 64605268
4-[[2-(2-methylpropoxy)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123106889
3-[[1-(2-methylpropoxy)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
CID 123109727
2-[(4-methoxyphenyl)methylsulfinyl]propanoic acid
CID 60982599
4-[[1-(2,6-diethylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
CID 123106804
4-[[1-(3,5-dichloroanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
CID 123106802
4-(3-methoxybutyl)benzoic acid
CID 117111500
4-[[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfinylmethyl]benzoic acid
CID 123106792
4-[[[(2R)-1-methoxypropan-2-yl]carbamoylamino]methyl]benzoic acid
CID 122008675

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-methoxyethoxy)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid?
The IUPAC name of 4-[[1-(2-methoxyethoxy)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid (CID 123106891) is 4-[[1-(2-methoxyethoxy)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid.
What is the SMILES notation for 4-[[1-(2-methoxyethoxy)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid?
The canonical SMILES for 4-[[1-(2-methoxyethoxy)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid is COCCOC(=O)C(C)S(=O)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[1-(2-methoxyethoxy)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid?
The InChIKey is HHYISDLEBNPVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6S/c1-10(14(17)20-8-7-19-2)21(18)9-11-3-5-12(6-4-11)13(15)16/h3-6,10H,7-9H2,1-2H3,(H,15,16).
What are the key properties of 4-[[1-(2-methoxyethoxy)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid?
4-[[1-(2-methoxyethoxy)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid has a molecular weight of 314.36 g/mol, XLogP of 1.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-methoxyethoxy)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid is sourced from PubChem (CID 123106891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).