4-amino-3-[(2-methylphenyl)diazenyl]naphthalene-1-sulfonate

C17H14N3O3S- — CID 139208472

IUPAC4-amino-3-[(2-methylphenyl)diazenyl]naphthalene-1-sulfonate
SMILESCc1ccccc1/N=N/c1cc(S(=O)(=O)[O-])c2ccccc2c1N
InChIInChI=1S/C17H15N3O3S/c1-11-6-2-5-9-14(11)19-20-15-10-16(24(21,22)23)12-7-3-4-8-13(12)17(15)18/h2-10H,18H2,1H3,(H,21,22,23)/p-1/b20-19+
InChIKeyPIWJSAOBFMHEAW-FMQUCBEESA-M
MW340.38 g/mol
LogP4.05
Rot. Bonds3

About 4-amino-3-[(2-methylphenyl)diazenyl]naphthalene-1-sulfonate

4-amino-3-[(2-methylphenyl)diazenyl]naphthalene-1-sulfonate (PubChem CID 139208472) has the molecular formula C17H14N3O3S- and a molecular weight of 340.38 g/mol. Its IUPAC name is 4-amino-3-[(2-methylphenyl)diazenyl]naphthalene-1-sulfonate.

Molecular Properties

Compound Name4-amino-3-[(2-methylphenyl)diazenyl]naphthalene-1-sulfonate
PubChem CID139208472
Molecular FormulaC17H14N3O3S-
Molecular Weight340.38 g/mol
Exact Mass340.08
IUPAC Name4-amino-3-[(2-methylphenyl)diazenyl]naphthalene-1-sulfonate
SMILESCc1ccccc1/N=N/c1cc(S(=O)(=O)[O-])c2ccccc2c1N
InChIInChI=1S/C17H15N3O3S/c1-11-6-2-5-9-14(11)19-20-15-10-16(24(21,22)23)12-7-3-4-8-13(12)17(15)18/h2-10H,18H2,1H3,(H,21,22,23)/p-1/b20-19+
InChIKeyPIWJSAOBFMHEAW-FMQUCBEESA-M
XLogP4.05
TPSA107.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-[[4-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]naphthalene-1-sulfonate
CID 139208471
sodium 4-amino-3-[[6-(2-methylphenyl)-3-pyridinyl]diazenyl]naphthalene-1-sulfonate
CID 56639857
disodium;4-aminonaphthalene-1,3-disulfonate
CID 101310208
4-amino-3-nitronaphthalene-1-sulfonate
CID 3724521
sodium 5-amino-6-phenyldiazenylquinoline-8-sulfonate
CID 140612138
sodium 8-amino-7-phenyldiazenylquinoline-5-sulfonate
CID 23721425
3,5-dimethylnaphthalene-1-sulfonate;ethane
CID 54368356
4-amino-3-[[4-[4-[(1-amino-4-sulfamoylnaphthalen-2-yl)diazenyl]-3-fluorophenyl]-2-fluorophenyl]diazenyl]naphthalene-1-sulfonamide
CID 153382327
4-amino-3-[[4-[4-[(1-amino-4-sulfamoylnaphthalen-2-yl)diazenyl]-3,5-dichlorophenyl]-2,6-dichlorophenyl]diazenyl]naphthalene-1-sulfonamide
CID 153382297
4-amino-3-[[4-[2-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]ethynyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
CID 2750502
1-(aminodiazenyl)-2-methylbenzene
CID 21467423
calcium bis(5-methylnaphthalene-1-sulfonate)
CID 101317270

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(2-methylphenyl)diazenyl]naphthalene-1-sulfonate?
The IUPAC name of 4-amino-3-[(2-methylphenyl)diazenyl]naphthalene-1-sulfonate (CID 139208472) is 4-amino-3-[(2-methylphenyl)diazenyl]naphthalene-1-sulfonate.
What is the SMILES notation for 4-amino-3-[(2-methylphenyl)diazenyl]naphthalene-1-sulfonate?
The canonical SMILES for 4-amino-3-[(2-methylphenyl)diazenyl]naphthalene-1-sulfonate is Cc1ccccc1/N=N/c1cc(S(=O)(=O)[O-])c2ccccc2c1N.
What is the InChIKey of 4-amino-3-[(2-methylphenyl)diazenyl]naphthalene-1-sulfonate?
The InChIKey is PIWJSAOBFMHEAW-FMQUCBEESA-M. The full InChI is InChI=1S/C17H15N3O3S/c1-11-6-2-5-9-14(11)19-20-15-10-16(24(21,22)23)12-7-3-4-8-13(12)17(15)18/h2-10H,18H2,1H3,(H,21,22,23)/p-1/b20-19+.
What are the key properties of 4-amino-3-[(2-methylphenyl)diazenyl]naphthalene-1-sulfonate?
4-amino-3-[(2-methylphenyl)diazenyl]naphthalene-1-sulfonate has a molecular weight of 340.38 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(2-methylphenyl)diazenyl]naphthalene-1-sulfonate is sourced from PubChem (CID 139208472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).