4-(3-ethylsulfonylpropoxy)-3-methoxybenzoic acid

C13H18O6S — CID 65093653

IUPAC4-(3-ethylsulfonylpropoxy)-3-methoxybenzoic acid
SMILESCCS(=O)(=O)CCCOc1ccc(C(=O)O)cc1OC
InChIInChI=1S/C13H18O6S/c1-3-20(16,17)8-4-7-19-11-6-5-10(13(14)15)9-12(11)18-2/h5-6,9H,3-4,7-8H2,1-2H3,(H,14,15)
InChIKeyJCBNXPZWXPSHBX-UHFFFAOYSA-N
MW302.35 g/mol
LogP1.60
Rot. Bonds8

About 4-(3-ethylsulfonylpropoxy)-3-methoxybenzoic acid

4-(3-ethylsulfonylpropoxy)-3-methoxybenzoic acid (PubChem CID 65093653) has the molecular formula C13H18O6S and a molecular weight of 302.35 g/mol. Its IUPAC name is 4-(3-ethylsulfonylpropoxy)-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-(3-ethylsulfonylpropoxy)-3-methoxybenzoic acid
PubChem CID65093653
Molecular FormulaC13H18O6S
Molecular Weight302.35 g/mol
Exact Mass302.08
IUPAC Name4-(3-ethylsulfonylpropoxy)-3-methoxybenzoic acid
SMILESCCS(=O)(=O)CCCOc1ccc(C(=O)O)cc1OC
InChIInChI=1S/C13H18O6S/c1-3-20(16,17)8-4-7-19-11-6-5-10(13(14)15)9-12(11)18-2/h5-6,9H,3-4,7-8H2,1-2H3,(H,14,15)
InChIKeyJCBNXPZWXPSHBX-UHFFFAOYSA-N
XLogP1.60
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
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

4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
4-(3-ethylsulfonylpropoxy)-3-methoxybenzenecarbothioamide
CID 65092857
4-(3-ethoxypropoxy)-3-methoxybenzoic acid
CID 65175954
3-methoxy-4-(4-methoxy-4-oxobutoxy)benzoic acid
CID 43378064
4-methoxy-3-(2-methylsulfonylethoxy)benzoic acid
CID 54937511
3-methoxy-4-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 103408909
1-[3-methoxy-4-(3-methylsulfonylpropoxy)phenyl]ethanone
CID 63191642
4-(hydroxymethoxy)-3-methoxybenzoic acid
CID 142628335
3,4-dimethoxybenzoic acid;methanol
CID 144580050
3-methoxy-4-(2-phenylethoxy)benzoic acid
CID 18070578
3,4-di(tridecoxy)benzoic acid
CID 66940296

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylsulfonylpropoxy)-3-methoxybenzoic acid?
The IUPAC name of 4-(3-ethylsulfonylpropoxy)-3-methoxybenzoic acid (CID 65093653) is 4-(3-ethylsulfonylpropoxy)-3-methoxybenzoic acid.
What is the SMILES notation for 4-(3-ethylsulfonylpropoxy)-3-methoxybenzoic acid?
The canonical SMILES for 4-(3-ethylsulfonylpropoxy)-3-methoxybenzoic acid is CCS(=O)(=O)CCCOc1ccc(C(=O)O)cc1OC.
What is the InChIKey of 4-(3-ethylsulfonylpropoxy)-3-methoxybenzoic acid?
The InChIKey is JCBNXPZWXPSHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O6S/c1-3-20(16,17)8-4-7-19-11-6-5-10(13(14)15)9-12(11)18-2/h5-6,9H,3-4,7-8H2,1-2H3,(H,14,15).
What are the key properties of 4-(3-ethylsulfonylpropoxy)-3-methoxybenzoic acid?
4-(3-ethylsulfonylpropoxy)-3-methoxybenzoic acid has a molecular weight of 302.35 g/mol, XLogP of 1.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylsulfonylpropoxy)-3-methoxybenzoic acid is sourced from PubChem (CID 65093653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).