6-methyl-5-(methyldiazenyl)naphthalene-1-sulfonic acid

C12H12N2O3S — CID 54155491

IUPAC6-methyl-5-(methyldiazenyl)naphthalene-1-sulfonic acid
SMILESC/N=N/c1c(C)ccc2c(S(=O)(=O)O)cccc12
InChIInChI=1S/C12H12N2O3S/c1-8-6-7-9-10(12(8)14-13-2)4-3-5-11(9)18(15,16)17/h3-7H,1-2H3,(H,15,16,17)/b14-13+
InChIKeyOKTIFSKYDZAYMJ-BUHFOSPRSA-N
MW264.31 g/mol
LogP3.11
Rot. Bonds2

About 6-methyl-5-(methyldiazenyl)naphthalene-1-sulfonic acid

6-methyl-5-(methyldiazenyl)naphthalene-1-sulfonic acid (PubChem CID 54155491) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 6-methyl-5-(methyldiazenyl)naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name6-methyl-5-(methyldiazenyl)naphthalene-1-sulfonic acid
PubChem CID54155491
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name6-methyl-5-(methyldiazenyl)naphthalene-1-sulfonic acid
SMILESC/N=N/c1c(C)ccc2c(S(=O)(=O)O)cccc12
InChIInChI=1S/C12H12N2O3S/c1-8-6-7-9-10(12(8)14-13-2)4-3-5-11(9)18(15,16)17/h3-7H,1-2H3,(H,15,16,17)/b14-13+
InChIKeyOKTIFSKYDZAYMJ-BUHFOSPRSA-N
XLogP3.11
TPSA79.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

naphthalene-1,5-disulfonic acid;silver
CID 88762000
1,5-Naphthalene disulfonic acid,sodium salt
CID 87069218
5-methoxysulfonyl-6-methylnaphthalene-1-sulfonic acid
CID 142035347
CID 172685149
CID 172685149
magnesium;hydride;phenanthrene-1-sulfonic acid
CID 174836310
formaldehyde;phenanthrene-1-sulfonic acid
CID 159142763
5-sulfonaphthalene-1-sulfonate
CID 3517121
8-methyl-5-[[4-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid
CID 122680887
6-amino-5-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-1-sulfonic acid
CID 59012389
2-hydroxynaphthalene-1,5-disulfonic acid
CID 19366260
8-ethyl-5-methylnaphthalene-1-sulfonic acid
CID 168755774
naphthalene-1-sulfonic acid
CID 158712346

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-(methyldiazenyl)naphthalene-1-sulfonic acid?
The IUPAC name of 6-methyl-5-(methyldiazenyl)naphthalene-1-sulfonic acid (CID 54155491) is 6-methyl-5-(methyldiazenyl)naphthalene-1-sulfonic acid.
What is the SMILES notation for 6-methyl-5-(methyldiazenyl)naphthalene-1-sulfonic acid?
The canonical SMILES for 6-methyl-5-(methyldiazenyl)naphthalene-1-sulfonic acid is C/N=N/c1c(C)ccc2c(S(=O)(=O)O)cccc12.
What is the InChIKey of 6-methyl-5-(methyldiazenyl)naphthalene-1-sulfonic acid?
The InChIKey is OKTIFSKYDZAYMJ-BUHFOSPRSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-8-6-7-9-10(12(8)14-13-2)4-3-5-11(9)18(15,16)17/h3-7H,1-2H3,(H,15,16,17)/b14-13+.
What are the key properties of 6-methyl-5-(methyldiazenyl)naphthalene-1-sulfonic acid?
6-methyl-5-(methyldiazenyl)naphthalene-1-sulfonic acid has a molecular weight of 264.31 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-(methyldiazenyl)naphthalene-1-sulfonic acid is sourced from PubChem (CID 54155491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).