4-methyl-6-(methylamino)naphthalene-2-sulfonic acid

C12H13NO3S — CID 54239227

IUPAC4-methyl-6-(methylamino)naphthalene-2-sulfonic acid
SMILESCNc1ccc2cc(S(=O)(=O)O)cc(C)c2c1
InChIInChI=1S/C12H13NO3S/c1-8-5-11(17(14,15)16)6-9-3-4-10(13-2)7-12(8)9/h3-7,13H,1-2H3,(H,14,15,16)
InChIKeyQOUTUGHAZMNJIM-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.44
Rot. Bonds2

About 4-methyl-6-(methylamino)naphthalene-2-sulfonic acid

4-methyl-6-(methylamino)naphthalene-2-sulfonic acid (PubChem CID 54239227) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 4-methyl-6-(methylamino)naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name4-methyl-6-(methylamino)naphthalene-2-sulfonic acid
PubChem CID54239227
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name4-methyl-6-(methylamino)naphthalene-2-sulfonic acid
SMILESCNc1ccc2cc(S(=O)(=O)O)cc(C)c2c1
InChIInChI=1S/C12H13NO3S/c1-8-5-11(17(14,15)16)6-9-3-4-10(13-2)7-12(8)9/h3-7,13H,1-2H3,(H,14,15,16)
InChIKeyQOUTUGHAZMNJIM-UHFFFAOYSA-N
XLogP2.44
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methylnaphthalene-2-sulfonic acid
CID 15706019
4-hydroxy-6-(3-methyl-4-sulfoanilino)naphthalene-2-sulfonic acid
CID 88759239
4-hydroxy-6-(1-hydroxyethylamino)naphthalene-2-sulfonic acid
CID 88791911
5-methyl-4-(methylamino)benzene-1,3-disulfonic acid
CID 123727868
2-[(8-hydroxy-6-sulfonaphthalen-2-yl)amino]propanoic acid
CID 23367264
6-methyl-7-(methylamino)naphthalene-1,3-disulfonic acid
CID 18343814
7-amino-4-methylnaphthalene-2-sulfonic acid;ethane
CID 144520469
4-methoxy-3,5-dimethylbenzenesulfonic acid
CID 13356603
6-(2-acetamidoethylamino)-4-hydroxynaphthalene-2-sulfonic acid
CID 154302550
6-[(2-amino-4-methylbenzoyl)amino]-4-hydroxynaphthalene-2-sulfonic acid
CID 57134662
6-acetamido-4-hydroxynaphthalene-2-sulfonic acid;6-[acetyl(methyl)amino]-4-hydroxynaphthalene-2-sulfonic acid
CID 88729795
4-[[4-(methylamino)phenyl]diazenyl]benzenesulfonic acid
CID 54536632

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-(methylamino)naphthalene-2-sulfonic acid?
The IUPAC name of 4-methyl-6-(methylamino)naphthalene-2-sulfonic acid (CID 54239227) is 4-methyl-6-(methylamino)naphthalene-2-sulfonic acid.
What is the SMILES notation for 4-methyl-6-(methylamino)naphthalene-2-sulfonic acid?
The canonical SMILES for 4-methyl-6-(methylamino)naphthalene-2-sulfonic acid is CNc1ccc2cc(S(=O)(=O)O)cc(C)c2c1.
What is the InChIKey of 4-methyl-6-(methylamino)naphthalene-2-sulfonic acid?
The InChIKey is QOUTUGHAZMNJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-8-5-11(17(14,15)16)6-9-3-4-10(13-2)7-12(8)9/h3-7,13H,1-2H3,(H,14,15,16).
What are the key properties of 4-methyl-6-(methylamino)naphthalene-2-sulfonic acid?
4-methyl-6-(methylamino)naphthalene-2-sulfonic acid has a molecular weight of 251.31 g/mol, XLogP of 2.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(methylamino)naphthalene-2-sulfonic acid is sourced from PubChem (CID 54239227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).