3-[3-(2-methoxyethoxy)propylsulfonyl]benzoic acid

C13H18O6S — CID 103409876

IUPAC3-[3-(2-methoxyethoxy)propylsulfonyl]benzoic acid
SMILESCOCCOCCCS(=O)(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C13H18O6S/c1-18-7-8-19-6-3-9-20(16,17)12-5-2-4-11(10-12)13(14)15/h2,4-5,10H,3,6-9H2,1H3,(H,14,15)
InChIKeyFBALYYMYPPTNPX-UHFFFAOYSA-N
MW302.35 g/mol
LogP1.21
Rot. Bonds9

About 3-[3-(2-methoxyethoxy)propylsulfonyl]benzoic acid

3-[3-(2-methoxyethoxy)propylsulfonyl]benzoic acid (PubChem CID 103409876) has the molecular formula C13H18O6S and a molecular weight of 302.35 g/mol. Its IUPAC name is 3-[3-(2-methoxyethoxy)propylsulfonyl]benzoic acid.

Molecular Properties

Compound Name3-[3-(2-methoxyethoxy)propylsulfonyl]benzoic acid
PubChem CID103409876
Molecular FormulaC13H18O6S
Molecular Weight302.35 g/mol
Exact Mass302.08
IUPAC Name3-[3-(2-methoxyethoxy)propylsulfonyl]benzoic acid
SMILESCOCCOCCCS(=O)(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C13H18O6S/c1-18-7-8-19-6-3-9-20(16,17)12-5-2-4-11(10-12)13(14)15/h2,4-5,10H,3,6-9H2,1H3,(H,14,15)
InChIKeyFBALYYMYPPTNPX-UHFFFAOYSA-N
XLogP1.21
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
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

3-butylsulfonylbenzoic acid
CID 43140519
3-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzoic acid
CID 106206466
3-heptylsulfonylbenzoic acid
CID 43322983
3-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 63073270
3-[bis(2-methoxyethyl)sulfamoyl]benzoic acid
CID 2119389
3-(3,3,3-trifluoropropylsulfonyl)benzoic acid
CID 64552719
2-fluoro-5-[2-(3-methoxypropoxy)ethylsulfonyl]benzoic acid
CID 103179876
4-bromo-3-[2-(3-methoxypropoxy)ethylsulfonyl]benzoic acid
CID 103180851
3-[ethyl(2-methoxyethyl)sulfamoyl]benzoic acid
CID 61384452
methyl 3-(methoxymethylsulfonyl)benzoate
CID 170742316
4-(2-butoxyethylsulfonyl)benzoic acid
CID 61483292
3-(2-methylbutylsulfonyl)benzoic acid
CID 55037276

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methoxyethoxy)propylsulfonyl]benzoic acid?
The IUPAC name of 3-[3-(2-methoxyethoxy)propylsulfonyl]benzoic acid (CID 103409876) is 3-[3-(2-methoxyethoxy)propylsulfonyl]benzoic acid.
What is the SMILES notation for 3-[3-(2-methoxyethoxy)propylsulfonyl]benzoic acid?
The canonical SMILES for 3-[3-(2-methoxyethoxy)propylsulfonyl]benzoic acid is COCCOCCCS(=O)(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[3-(2-methoxyethoxy)propylsulfonyl]benzoic acid?
The InChIKey is FBALYYMYPPTNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O6S/c1-18-7-8-19-6-3-9-20(16,17)12-5-2-4-11(10-12)13(14)15/h2,4-5,10H,3,6-9H2,1H3,(H,14,15).
What are the key properties of 3-[3-(2-methoxyethoxy)propylsulfonyl]benzoic acid?
3-[3-(2-methoxyethoxy)propylsulfonyl]benzoic acid has a molecular weight of 302.35 g/mol, XLogP of 1.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methoxyethoxy)propylsulfonyl]benzoic acid is sourced from PubChem (CID 103409876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).