sodium (4-phenyldiazenylanilino)methanesulfonic acid

C13H13N3NaO3S+ — CID 54606161

IUPACsodium (4-phenyldiazenylanilino)methanesulfonic acid
SMILESO=S(=O)(O)CNc1ccc(/N=N/c2ccccc2)cc1.[Na+]
InChIInChI=1S/C13H13N3O3S.Na/c17-20(18,19)10-14-11-6-8-13(9-7-11)16-15-12-4-2-1-3-5-12;/h1-9,14H,10H2,(H,17,18,19);/q;+1/b16-15+;
InChIKeySZEINZOAMKDHLZ-GEEYTBSJSA-N
MW314.32 g/mol
LogP0.36
Rot. Bonds5

About sodium (4-phenyldiazenylanilino)methanesulfonic acid

sodium (4-phenyldiazenylanilino)methanesulfonic acid (PubChem CID 54606161) has the molecular formula C13H13N3NaO3S+ and a molecular weight of 314.32 g/mol. Its IUPAC name is sodium (4-phenyldiazenylanilino)methanesulfonic acid.

Molecular Properties

Compound Namesodium (4-phenyldiazenylanilino)methanesulfonic acid
PubChem CID54606161
Molecular FormulaC13H13N3NaO3S+
Molecular Weight314.32 g/mol
Exact Mass314.06
IUPAC Namesodium (4-phenyldiazenylanilino)methanesulfonic acid
SMILESO=S(=O)(O)CNc1ccc(/N=N/c2ccccc2)cc1.[Na+]
InChIInChI=1S/C13H13N3O3S.Na/c17-20(18,19)10-14-11-6-8-13(9-7-11)16-15-12-4-2-1-3-5-12;/h1-9,14H,10H2,(H,17,18,19);/q;+1/b16-15+;
InChIKeySZEINZOAMKDHLZ-GEEYTBSJSA-N
XLogP0.36
TPSA91.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-(4-phenyldiazenylanilino)ethanesulfonyl fluoride
CID 3111898
(4-aminoanilino)methanesulfonic acid
CID 12631177
ethane;[[4-(methylamino)-6-(2-methyl-4-phenyldiazenylanilino)-1,3,5-triazin-2-yl]amino]methanesulfonic acid
CID 90889297
[3-(hydroxymethyl)-4-[(4-nitrophenyl)diazenyl]anilino]methanesulfonic acid
CID 150250346
4-hydroxy-7-(methylsulfonylmethylamino)-1,3-bis(phenyldiazenyl)naphthalene-2-sulfinate
CID 173494979
1-phenyldiazenyl-4-(sulfinatoamino)benzene
CID 22283664
N-octadecyl-4-phenyldiazenylaniline
CID 15787928
N-chloro-4-phenyldiazenylaniline
CID 88790195
3-(4-phenyldiazenylanilino)-3-sulfanylidenepropanoic acid
CID 20978380
[4-[[5-[[4-(trifluoromethyl)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]anilino]methanesulfonic acid
CID 130352327
disodium;anilinomethanesulfonate;4-[(4-butylphenyl)diazenyl]aniline;4-[[4-[(4-butylphenyl)diazenyl]phenyl]diazenyl]aniline;[4-[[4-[(4-butylphenyl)diazenyl]phenyl]diazenyl]anilino]methanesulfonate;(4-butylphenyl)-[4-[(4-propylphenyl)diazenyl]phenyl]diazene
CID 162056695
6-(methylsulfonylmethylamino)-2,4-bis(phenyldiazenyl)-3-sulfinatonaphthalen-1-ol;molybdenum
CID 173494978

Frequently Asked Questions

What is the IUPAC name of sodium (4-phenyldiazenylanilino)methanesulfonic acid?
The IUPAC name of sodium (4-phenyldiazenylanilino)methanesulfonic acid (CID 54606161) is sodium (4-phenyldiazenylanilino)methanesulfonic acid.
What is the SMILES notation for sodium (4-phenyldiazenylanilino)methanesulfonic acid?
The canonical SMILES for sodium (4-phenyldiazenylanilino)methanesulfonic acid is O=S(=O)(O)CNc1ccc(/N=N/c2ccccc2)cc1.[Na+].
What is the InChIKey of sodium (4-phenyldiazenylanilino)methanesulfonic acid?
The InChIKey is SZEINZOAMKDHLZ-GEEYTBSJSA-N. The full InChI is InChI=1S/C13H13N3O3S.Na/c17-20(18,19)10-14-11-6-8-13(9-7-11)16-15-12-4-2-1-3-5-12;/h1-9,14H,10H2,(H,17,18,19);/q;+1/b16-15+;.
What are the key properties of sodium (4-phenyldiazenylanilino)methanesulfonic acid?
sodium (4-phenyldiazenylanilino)methanesulfonic acid has a molecular weight of 314.32 g/mol, XLogP of 0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4-phenyldiazenylanilino)methanesulfonic acid is sourced from PubChem (CID 54606161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).