4-methoxy-8-methylnaphthalene-2-sulfonic acid

C12H12O4S — CID 154521402

IUPAC4-methoxy-8-methylnaphthalene-2-sulfonic acid
SMILESCOc1cc(S(=O)(=O)O)cc2c(C)cccc12
InChIInChI=1S/C12H12O4S/c1-8-4-3-5-10-11(8)6-9(17(13,14)15)7-12(10)16-2/h3-7H,1-2H3,(H,13,14,15)
InChIKeyHORFSPYNHPOIMY-UHFFFAOYSA-N
MW252.29 g/mol
LogP2.40
Rot. Bonds2

About 4-methoxy-8-methylnaphthalene-2-sulfonic acid

4-methoxy-8-methylnaphthalene-2-sulfonic acid (PubChem CID 154521402) has the molecular formula C12H12O4S and a molecular weight of 252.29 g/mol. Its IUPAC name is 4-methoxy-8-methylnaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name4-methoxy-8-methylnaphthalene-2-sulfonic acid
PubChem CID154521402
Molecular FormulaC12H12O4S
Molecular Weight252.29 g/mol
Exact Mass252.05
IUPAC Name4-methoxy-8-methylnaphthalene-2-sulfonic acid
SMILESCOc1cc(S(=O)(=O)O)cc2c(C)cccc12
InChIInChI=1S/C12H12O4S/c1-8-4-3-5-10-11(8)6-9(17(13,14)15)7-12(10)16-2/h3-7H,1-2H3,(H,13,14,15)
InChIKeyHORFSPYNHPOIMY-UHFFFAOYSA-N
XLogP2.40
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-methoxy-8-methylnaphthalene-2-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,8-bis(methylsulfonyloxy)naphthalene-2-sulfonic acid
CID 10092133
4-methoxy-8-methylnaphthalen-2-amine
CID 105442632
4-methoxy-3,5-dimethylbenzenesulfonic acid
CID 13356603
4-amino-3,5-dimethoxybenzenesulfonic acid
CID 139685863
3,5-dimethylnaphthalene-1-sulfonic acid
CID 54368357
calcium;3,4-dimethoxybenzenesulfonic acid;hydride
CID 174743928
5-(3,5-dimethylnaphthalen-1-yl)-2,3-dimethoxy-4-methylbenzenesulfonic acid
CID 87574458
4-methylnaphthalene-2-sulfonic acid
CID 15706019
3-(2,6-dimethoxyphenyl)benzenesulfonic acid
CID 87742445
5-amino-4-methoxynaphthalene-2-sulfonic acid;sulfur trioxide
CID 157451766
(4-acetyloxy-3-methoxy-8-methylnaphthalen-1-yl) acetate
CID 19872716
calcium;hydride;4-hydroxy-3-methoxybenzenesulfonic acid
CID 174743804

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-8-methylnaphthalene-2-sulfonic acid?
The IUPAC name of 4-methoxy-8-methylnaphthalene-2-sulfonic acid (CID 154521402) is 4-methoxy-8-methylnaphthalene-2-sulfonic acid.
What is the SMILES notation for 4-methoxy-8-methylnaphthalene-2-sulfonic acid?
The canonical SMILES for 4-methoxy-8-methylnaphthalene-2-sulfonic acid is COc1cc(S(=O)(=O)O)cc2c(C)cccc12.
What is the InChIKey of 4-methoxy-8-methylnaphthalene-2-sulfonic acid?
The InChIKey is HORFSPYNHPOIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4S/c1-8-4-3-5-10-11(8)6-9(17(13,14)15)7-12(10)16-2/h3-7H,1-2H3,(H,13,14,15).
What are the key properties of 4-methoxy-8-methylnaphthalene-2-sulfonic acid?
4-methoxy-8-methylnaphthalene-2-sulfonic acid has a molecular weight of 252.29 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-8-methylnaphthalene-2-sulfonic acid is sourced from PubChem (CID 154521402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).