3-methoxy-2-(2-propylsulfonylethoxy)benzoic acid

C13H18O6S — CID 106721769

IUPAC3-methoxy-2-(2-propylsulfonylethoxy)benzoic acid
SMILESCCCS(=O)(=O)CCOc1c(OC)cccc1C(=O)O
InChIInChI=1S/C13H18O6S/c1-3-8-20(16,17)9-7-19-12-10(13(14)15)5-4-6-11(12)18-2/h4-6H,3,7-9H2,1-2H3,(H,14,15)
InChIKeyHZEZGZLEHQOODZ-UHFFFAOYSA-N
MW302.35 g/mol
LogP1.60
Rot. Bonds8

About 3-methoxy-2-(2-propylsulfonylethoxy)benzoic acid

3-methoxy-2-(2-propylsulfonylethoxy)benzoic acid (PubChem CID 106721769) has the molecular formula C13H18O6S and a molecular weight of 302.35 g/mol. Its IUPAC name is 3-methoxy-2-(2-propylsulfonylethoxy)benzoic acid.

Molecular Properties

Compound Name3-methoxy-2-(2-propylsulfonylethoxy)benzoic acid
PubChem CID106721769
Molecular FormulaC13H18O6S
Molecular Weight302.35 g/mol
Exact Mass302.08
IUPAC Name3-methoxy-2-(2-propylsulfonylethoxy)benzoic acid
SMILESCCCS(=O)(=O)CCOc1c(OC)cccc1C(=O)O
InChIInChI=1S/C13H18O6S/c1-3-8-20(16,17)9-7-19-12-10(13(14)15)5-4-6-11(12)18-2/h4-6H,3,7-9H2,1-2H3,(H,14,15)
InChIKeyHZEZGZLEHQOODZ-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

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Related Compounds

3-methoxy-2-(3-methylsulfonylpropoxy)benzoic acid
CID 63190588
2-(3-hydroxy-3-methylbutoxy)-3-methoxybenzoic acid
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3-methoxy-2-[2-(4-methylphenoxy)ethoxy]benzoic acid
CID 20991667
2-[2-(4-chlorophenoxy)ethoxy]-3-methoxybenzoic acid
CID 22680011
3-methoxy-2-[2-(2-phenylphenoxy)ethoxy]benzoic acid
CID 22687712
3-butoxy-2-methoxybenzoic acid
CID 82161610
3-methoxy-2-[2-(3-methylbutoxy)ethoxy]benzoic acid
CID 61483895
3-methoxy-2-(2-methylprop-2-enoxy)benzoic acid
CID 61379741
2,3-dimethoxybenzoic acid;platinum;hydrate
CID 174478854
4-(2-ethylsulfonylethoxy)-3,5-dimethoxybenzoic acid
CID 43807853
1-(2-propylsulfonylethoxy)naphthalene
CID 106732634
2-(2-propylsulfonylethoxy)phenol
CID 106726690

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-(2-propylsulfonylethoxy)benzoic acid?
The IUPAC name of 3-methoxy-2-(2-propylsulfonylethoxy)benzoic acid (CID 106721769) is 3-methoxy-2-(2-propylsulfonylethoxy)benzoic acid.
What is the SMILES notation for 3-methoxy-2-(2-propylsulfonylethoxy)benzoic acid?
The canonical SMILES for 3-methoxy-2-(2-propylsulfonylethoxy)benzoic acid is CCCS(=O)(=O)CCOc1c(OC)cccc1C(=O)O.
What is the InChIKey of 3-methoxy-2-(2-propylsulfonylethoxy)benzoic acid?
The InChIKey is HZEZGZLEHQOODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O6S/c1-3-8-20(16,17)9-7-19-12-10(13(14)15)5-4-6-11(12)18-2/h4-6H,3,7-9H2,1-2H3,(H,14,15).
What are the key properties of 3-methoxy-2-(2-propylsulfonylethoxy)benzoic acid?
3-methoxy-2-(2-propylsulfonylethoxy)benzoic 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 3-methoxy-2-(2-propylsulfonylethoxy)benzoic acid is sourced from PubChem (CID 106721769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).