4-methoxy-3,5-dimethylbenzenesulfonic acid

C9H12O4S — CID 13356603

IUPAC4-methoxy-3,5-dimethylbenzenesulfonic acid
SMILESCOc1c(C)cc(S(=O)(=O)O)cc1C
InChIInChI=1S/C9H12O4S/c1-6-4-8(14(10,11)12)5-7(2)9(6)13-3/h4-5H,1-3H3,(H,10,11,12)
InChIKeyYKAOEBIVMXSKLA-UHFFFAOYSA-N
MW216.26 g/mol
LogP1.56
Rot. Bonds2

About 4-methoxy-3,5-dimethylbenzenesulfonic acid

4-methoxy-3,5-dimethylbenzenesulfonic acid (PubChem CID 13356603) has the molecular formula C9H12O4S and a molecular weight of 216.26 g/mol. Its IUPAC name is 4-methoxy-3,5-dimethylbenzenesulfonic acid.

Molecular Properties

Compound Name4-methoxy-3,5-dimethylbenzenesulfonic acid
PubChem CID13356603
Molecular FormulaC9H12O4S
Molecular Weight216.26 g/mol
Exact Mass216.05
IUPAC Name4-methoxy-3,5-dimethylbenzenesulfonic acid
SMILESCOc1c(C)cc(S(=O)(=O)O)cc1C
InChIInChI=1S/C9H12O4S/c1-6-4-8(14(10,11)12)5-7(2)9(6)13-3/h4-5H,1-3H3,(H,10,11,12)
InChIKeyYKAOEBIVMXSKLA-UHFFFAOYSA-N
XLogP1.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-(4-methoxy-3,5-dimethylphenyl)sulfonylpropan-1-ol
CID 116853242
4-[2-methoxy-5-methyl-3-(4-sulfophenyl)phenyl]benzenesulfonic acid
CID 59469307
4-methylnaphthalene-2-sulfonic acid
CID 15706019
2-methoxy-3-methyl-5-sulfamoylbenzoic acid
CID 70037529
4-heptoxy-3,5-dimethylbenzenesulfonic acid
CID 87685895
4-heptadecoxy-3,5-dimethylbenzenesulfonic acid
CID 87685149
4-methoxy-8-methylnaphthalene-2-sulfonic acid
CID 154521402
4-methoxy-3,5-dimethylphenol
CID 643378
4-amino-3,5-dimethoxybenzenesulfonic acid
CID 139685863
4-methoxy-3,5-dimethyl-N-pentan-3-ylbenzenesulfonamide
CID 112822948
5-(iodomethyl)-2-methoxy-1,3-dimethylbenzene;trifluoromethanesulfonic acid
CID 173186766
7-amino-4-methylnaphthalene-2-sulfonic acid;ethane
CID 144520469

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3,5-dimethylbenzenesulfonic acid?
The IUPAC name of 4-methoxy-3,5-dimethylbenzenesulfonic acid (CID 13356603) is 4-methoxy-3,5-dimethylbenzenesulfonic acid.
What is the SMILES notation for 4-methoxy-3,5-dimethylbenzenesulfonic acid?
The canonical SMILES for 4-methoxy-3,5-dimethylbenzenesulfonic acid is COc1c(C)cc(S(=O)(=O)O)cc1C.
What is the InChIKey of 4-methoxy-3,5-dimethylbenzenesulfonic acid?
The InChIKey is YKAOEBIVMXSKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4S/c1-6-4-8(14(10,11)12)5-7(2)9(6)13-3/h4-5H,1-3H3,(H,10,11,12).
What are the key properties of 4-methoxy-3,5-dimethylbenzenesulfonic acid?
4-methoxy-3,5-dimethylbenzenesulfonic acid has a molecular weight of 216.26 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3,5-dimethylbenzenesulfonic acid is sourced from PubChem (CID 13356603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).