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

C12H16O6S — CID 63190587

IUPAC4-methoxy-2-(3-methylsulfonylpropoxy)benzoic acid
SMILESCOc1ccc(C(=O)O)c(OCCCS(C)(=O)=O)c1
InChIInChI=1S/C12H16O6S/c1-17-9-4-5-10(12(13)14)11(8-9)18-6-3-7-19(2,15)16/h4-5,8H,3,6-7H2,1-2H3,(H,13,14)
InChIKeyZGUUESJYRWGBIT-UHFFFAOYSA-N
MW288.32 g/mol
LogP1.21
Rot. Bonds7

About 4-methoxy-2-(3-methylsulfonylpropoxy)benzoic acid

4-methoxy-2-(3-methylsulfonylpropoxy)benzoic acid (PubChem CID 63190587) has the molecular formula C12H16O6S and a molecular weight of 288.32 g/mol. Its IUPAC name is 4-methoxy-2-(3-methylsulfonylpropoxy)benzoic acid.

Molecular Properties

Compound Name4-methoxy-2-(3-methylsulfonylpropoxy)benzoic acid
PubChem CID63190587
Molecular FormulaC12H16O6S
Molecular Weight288.32 g/mol
Exact Mass288.07
IUPAC Name4-methoxy-2-(3-methylsulfonylpropoxy)benzoic acid
SMILESCOc1ccc(C(=O)O)c(OCCCS(C)(=O)=O)c1
InChIInChI=1S/C12H16O6S/c1-17-9-4-5-10(12(13)14)11(8-9)18-6-3-7-19(2,15)16/h4-5,8H,3,6-7H2,1-2H3,(H,13,14)
InChIKeyZGUUESJYRWGBIT-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

2-(3-amino-3-oxopropoxy)-4-methoxybenzoic acid
CID 60712906
2,4-dimethoxybenzoic acid
CID 7052
2,4-dimethoxybenzoic acid
CID 67450326
5-amino-2-(3-methylsulfonylpropoxy)benzoic acid
CID 55161960
3-methoxy-2-(3-methylsulfonylpropoxy)benzoic acid
CID 63190588
4-methoxy-2-(2-naphthalen-2-yloxyethoxy)benzoic acid
CID 22687818
2-butoxy-5-methoxybenzoic acid
CID 43213162
5-chlorosulfonyl-2-(3-methylsulfonylpropoxy)benzoic acid
CID 63190979
4-methoxy-2-(2-piperidin-1-ylethoxy)benzoic acid
CID 22687707
2-(3-hydroxypropoxy)-5-methoxybenzoic acid
CID 60693366
5-methoxy-2-(2-propan-2-ylsulfonylethoxy)benzoic acid
CID 106721778
2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-4-methoxybenzoic acid
CID 61379508

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(3-methylsulfonylpropoxy)benzoic acid?
The IUPAC name of 4-methoxy-2-(3-methylsulfonylpropoxy)benzoic acid (CID 63190587) is 4-methoxy-2-(3-methylsulfonylpropoxy)benzoic acid.
What is the SMILES notation for 4-methoxy-2-(3-methylsulfonylpropoxy)benzoic acid?
The canonical SMILES for 4-methoxy-2-(3-methylsulfonylpropoxy)benzoic acid is COc1ccc(C(=O)O)c(OCCCS(C)(=O)=O)c1.
What is the InChIKey of 4-methoxy-2-(3-methylsulfonylpropoxy)benzoic acid?
The InChIKey is ZGUUESJYRWGBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O6S/c1-17-9-4-5-10(12(13)14)11(8-9)18-6-3-7-19(2,15)16/h4-5,8H,3,6-7H2,1-2H3,(H,13,14).
What are the key properties of 4-methoxy-2-(3-methylsulfonylpropoxy)benzoic acid?
4-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 4-methoxy-2-(3-methylsulfonylpropoxy)benzoic acid is sourced from PubChem (CID 63190587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).