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

C12H16O6S — CID 63190588

IUPAC3-methoxy-2-(3-methylsulfonylpropoxy)benzoic acid
SMILESCOc1cccc(C(=O)O)c1OCCCS(C)(=O)=O
InChIInChI=1S/C12H16O6S/c1-17-10-6-3-5-9(12(13)14)11(10)18-7-4-8-19(2,15)16/h3,5-6H,4,7-8H2,1-2H3,(H,13,14)
InChIKeyBVMCEUBJYFJNTH-UHFFFAOYSA-N
MW288.32 g/mol
LogP1.21
Rot. Bonds7

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

3-methoxy-2-(3-methylsulfonylpropoxy)benzoic acid (PubChem CID 63190588) has the molecular formula C12H16O6S and a molecular weight of 288.32 g/mol. Its IUPAC name is 3-methoxy-2-(3-methylsulfonylpropoxy)benzoic acid.

Molecular Properties

Compound Name3-methoxy-2-(3-methylsulfonylpropoxy)benzoic acid
PubChem CID63190588
Molecular FormulaC12H16O6S
Molecular Weight288.32 g/mol
Exact Mass288.07
IUPAC Name3-methoxy-2-(3-methylsulfonylpropoxy)benzoic acid
SMILESCOc1cccc(C(=O)O)c1OCCCS(C)(=O)=O
InChIInChI=1S/C12H16O6S/c1-17-10-6-3-5-9(12(13)14)11(10)18-7-4-8-19(2,15)16/h3,5-6H,4,7-8H2,1-2H3,(H,13,14)
InChIKeyBVMCEUBJYFJNTH-UHFFFAOYSA-N
XLogP1.21
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
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

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3-methoxy-2-[2-(4-methylphenoxy)ethoxy]benzoic acid
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2-[2-(4-chlorophenoxy)ethoxy]-3-methoxybenzoic acid
CID 22680011
3-methoxy-2-[2-(2-phenylphenoxy)ethoxy]benzoic acid
CID 22687712
4-methoxy-2-(3-methylsulfonylpropoxy)benzoic acid
CID 63190587
3-methoxy-2-[2-(3-methylbutoxy)ethoxy]benzoic acid
CID 61483895
3-methoxy-2-(2-methylprop-2-enoxy)benzoic acid
CID 61379741
1-(2,3-dimethoxyphenyl)-3-methylsulfonylpropan-1-one
CID 114983891
3-bromo-5-methoxy-4-(3-methylsulfonylpropoxy)benzoic acid
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2,3-dimethoxybenzoic acid;platinum;hydrate
CID 174478854

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-(3-methylsulfonylpropoxy)benzoic acid?
The IUPAC name of 3-methoxy-2-(3-methylsulfonylpropoxy)benzoic acid (CID 63190588) is 3-methoxy-2-(3-methylsulfonylpropoxy)benzoic acid.
What is the SMILES notation for 3-methoxy-2-(3-methylsulfonylpropoxy)benzoic acid?
The canonical SMILES for 3-methoxy-2-(3-methylsulfonylpropoxy)benzoic acid is COc1cccc(C(=O)O)c1OCCCS(C)(=O)=O.
What is the InChIKey of 3-methoxy-2-(3-methylsulfonylpropoxy)benzoic acid?
The InChIKey is BVMCEUBJYFJNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O6S/c1-17-10-6-3-5-9(12(13)14)11(10)18-7-4-8-19(2,15)16/h3,5-6H,4,7-8H2,1-2H3,(H,13,14).
What are the key properties of 3-methoxy-2-(3-methylsulfonylpropoxy)benzoic acid?
3-methoxy-2-(3-methylsulfonylpropoxy)benzoic acid has a molecular weight of 288.32 g/mol, XLogP of 1.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-(3-methylsulfonylpropoxy)benzoic acid is sourced from PubChem (CID 63190588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).