2-hydroxy-3-methyl-4-[3-(4-methylphenyl)sulfonylpropoxy]benzoic acid

C18H20O6S — CID 54061552

IUPAC2-hydroxy-3-methyl-4-[3-(4-methylphenyl)sulfonylpropoxy]benzoic acid
SMILESCc1ccc(S(=O)(=O)CCCOc2ccc(C(=O)O)c(O)c2C)cc1
InChIInChI=1S/C18H20O6S/c1-12-4-6-14(7-5-12)25(22,23)11-3-10-24-16-9-8-15(18(20)21)17(19)13(16)2/h4-9,19H,3,10-11H2,1-2H3,(H,20,21)
InChIKeyMABVGPQTBWGVMM-UHFFFAOYSA-N
MW364.42 g/mol
LogP2.95
Rot. Bonds7

About 2-hydroxy-3-methyl-4-[3-(4-methylphenyl)sulfonylpropoxy]benzoic acid

2-hydroxy-3-methyl-4-[3-(4-methylphenyl)sulfonylpropoxy]benzoic acid (PubChem CID 54061552) has the molecular formula C18H20O6S and a molecular weight of 364.42 g/mol. Its IUPAC name is 2-hydroxy-3-methyl-4-[3-(4-methylphenyl)sulfonylpropoxy]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-3-methyl-4-[3-(4-methylphenyl)sulfonylpropoxy]benzoic acid
PubChem CID54061552
Molecular FormulaC18H20O6S
Molecular Weight364.42 g/mol
Exact Mass364.10
IUPAC Name2-hydroxy-3-methyl-4-[3-(4-methylphenyl)sulfonylpropoxy]benzoic acid
SMILESCc1ccc(S(=O)(=O)CCCOc2ccc(C(=O)O)c(O)c2C)cc1
InChIInChI=1S/C18H20O6S/c1-12-4-6-14(7-5-12)25(22,23)11-3-10-24-16-9-8-15(18(20)21)17(19)13(16)2/h4-9,19H,3,10-11H2,1-2H3,(H,20,21)
InChIKeyMABVGPQTBWGVMM-UHFFFAOYSA-N
XLogP2.95
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylethoxy]benzoic acid
CID 70366860
2-hydroxy-4-[4-(4-methylphenyl)sulfonylbutoxy]benzoic acid
CID 19105976
2-hydroxy-5-[18-(4-methylphenyl)sulfonyloctadecoxy]benzoic acid
CID 19105941
3-[4-(4-acetyl-3-hydroxy-2-methylphenoxy)butoxy]-4-methoxybenzoic acid
CID 90643896
1-methyl-4-[16-(4-methylphenyl)sulfonylhexadecylsulfonyl]benzene
CID 67740861
1-methyl-4-[19-(4-methylphenyl)sulfonylnonadecylsulfonyl]benzene
CID 67740848
4-[3-(benzenesulfonyl)propoxy]-2-hydroxybenzoic acid
CID 23374955
4-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]-3-methylbenzoic acid
CID 90643903
5-(4-methylphenyl)sulfonylpentyl 2,2-dimethylpropanoate
CID 71419522
bis[2-(4-methylphenyl)sulfonylethyl] oxalate
CID 58807069
6-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-6-oxohexanoic acid
CID 54293706
3-(4-methylphenyl)sulfonylpropane-1-sulfonic acid
CID 21412919

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-methyl-4-[3-(4-methylphenyl)sulfonylpropoxy]benzoic acid?
The IUPAC name of 2-hydroxy-3-methyl-4-[3-(4-methylphenyl)sulfonylpropoxy]benzoic acid (CID 54061552) is 2-hydroxy-3-methyl-4-[3-(4-methylphenyl)sulfonylpropoxy]benzoic acid.
What is the SMILES notation for 2-hydroxy-3-methyl-4-[3-(4-methylphenyl)sulfonylpropoxy]benzoic acid?
The canonical SMILES for 2-hydroxy-3-methyl-4-[3-(4-methylphenyl)sulfonylpropoxy]benzoic acid is Cc1ccc(S(=O)(=O)CCCOc2ccc(C(=O)O)c(O)c2C)cc1.
What is the InChIKey of 2-hydroxy-3-methyl-4-[3-(4-methylphenyl)sulfonylpropoxy]benzoic acid?
The InChIKey is MABVGPQTBWGVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O6S/c1-12-4-6-14(7-5-12)25(22,23)11-3-10-24-16-9-8-15(18(20)21)17(19)13(16)2/h4-9,19H,3,10-11H2,1-2H3,(H,20,21).
What are the key properties of 2-hydroxy-3-methyl-4-[3-(4-methylphenyl)sulfonylpropoxy]benzoic acid?
2-hydroxy-3-methyl-4-[3-(4-methylphenyl)sulfonylpropoxy]benzoic acid has a molecular weight of 364.42 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-methyl-4-[3-(4-methylphenyl)sulfonylpropoxy]benzoic acid is sourced from PubChem (CID 54061552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).