[3-(hydroxymethyl)-4-[(4-nitrophenyl)diazenyl]anilino]methanesulfonic acid

C14H14N4O6S — CID 150250346

IUPAC[3-(hydroxymethyl)-4-[(4-nitrophenyl)diazenyl]anilino]methanesulfonic acid
SMILESO=[N+]([O-])c1ccc(/N=N/c2ccc(NCS(=O)(=O)O)cc2CO)cc1
InChIInChI=1S/C14H14N4O6S/c19-8-10-7-12(15-9-25(22,23)24)3-6-14(10)17-16-11-1-4-13(5-2-11)18(20)21/h1-7,15,19H,8-9H2,(H,22,23,24)/b17-16+
InChIKeyWDRMUCCPXAYCIW-WUKNDPDISA-N
MW366.36 g/mol
LogP2.76
Rot. Bonds7

About [3-(hydroxymethyl)-4-[(4-nitrophenyl)diazenyl]anilino]methanesulfonic acid

[3-(hydroxymethyl)-4-[(4-nitrophenyl)diazenyl]anilino]methanesulfonic acid (PubChem CID 150250346) has the molecular formula C14H14N4O6S and a molecular weight of 366.36 g/mol. Its IUPAC name is [3-(hydroxymethyl)-4-[(4-nitrophenyl)diazenyl]anilino]methanesulfonic acid.

Molecular Properties

Compound Name[3-(hydroxymethyl)-4-[(4-nitrophenyl)diazenyl]anilino]methanesulfonic acid
PubChem CID150250346
Molecular FormulaC14H14N4O6S
Molecular Weight366.36 g/mol
Exact Mass366.06
IUPAC Name[3-(hydroxymethyl)-4-[(4-nitrophenyl)diazenyl]anilino]methanesulfonic acid
SMILESO=[N+]([O-])c1ccc(/N=N/c2ccc(NCS(=O)(=O)O)cc2CO)cc1
InChIInChI=1S/C14H14N4O6S/c19-8-10-7-12(15-9-25(22,23)24)3-6-14(10)17-16-11-1-4-13(5-2-11)18(20)21/h1-7,15,19H,8-9H2,(H,22,23,24)/b17-16+
InChIKeyWDRMUCCPXAYCIW-WUKNDPDISA-N
XLogP2.76
TPSA154.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(4-nitrophenyl)diazenyl]anilino]-N-[4-[(4-nitrophenyl)diazenyl]phenyl]methanesulfonamide
CID 58743491
5-hydroxy-2-[(4-nitrophenyl)diazenyl]benzenesulfonic acid
CID 136981116
2-[4-[(4-nitrophenyl)diazenyl]anilino]propan-1-ol
CID 19819208
[4-methoxy-2-[(4-nitrophenyl)diazenyl]-5-phenyldiazenylphenyl]methanol
CID 156681842
sodium (4-phenyldiazenylanilino)methanesulfonic acid
CID 54606161
2-[2-[4-[[2-(hydroxymethyl)-4-[[1-hydroxy-6-(4-methylanilino)naphthalen-2-yl]diazenyl]-5-methoxyphenyl]diazenyl]phenyl]ethenyl]-5-nitrobenzenesulfonic acid
CID 136632575
2-[2-[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]phenyl]ethenyl]-5-nitrobenzenesulfonic acid
CID 136632583
N-iodo-4-[(4-nitrophenyl)diazenyl]aniline
CID 145350386
SODIUM 4-(4-(2,4-DINITRO-PHENYLAMINO)-2-NITRO-PHENYLAZO)-BENZENESULFONATE
CID 126959950
3-[3-hydroxy-4-[(4-nitrophenyl)diazenyl]-N-(3-sulfopropyl)anilino]propane-1-sulfonic acid
CID 136882825
2-[2-[4-[[2-(hydroxymethyl)-4-[[1-hydroxy-6-(phenoxyamino)naphthalen-2-yl]diazenyl]-5-methoxyphenyl]diazenyl]phenyl]ethenyl]-5-nitrobenzenesulfonic acid
CID 136632579
4-hydroxy-3-[[2-hydroxy-5-(hydroxymethyl)-4-[[4-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]phenyl]diazenyl]-7-[(4-hydroxyphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136510871

Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)-4-[(4-nitrophenyl)diazenyl]anilino]methanesulfonic acid?
The IUPAC name of [3-(hydroxymethyl)-4-[(4-nitrophenyl)diazenyl]anilino]methanesulfonic acid (CID 150250346) is [3-(hydroxymethyl)-4-[(4-nitrophenyl)diazenyl]anilino]methanesulfonic acid.
What is the SMILES notation for [3-(hydroxymethyl)-4-[(4-nitrophenyl)diazenyl]anilino]methanesulfonic acid?
The canonical SMILES for [3-(hydroxymethyl)-4-[(4-nitrophenyl)diazenyl]anilino]methanesulfonic acid is O=[N+]([O-])c1ccc(/N=N/c2ccc(NCS(=O)(=O)O)cc2CO)cc1.
What is the InChIKey of [3-(hydroxymethyl)-4-[(4-nitrophenyl)diazenyl]anilino]methanesulfonic acid?
The InChIKey is WDRMUCCPXAYCIW-WUKNDPDISA-N. The full InChI is InChI=1S/C14H14N4O6S/c19-8-10-7-12(15-9-25(22,23)24)3-6-14(10)17-16-11-1-4-13(5-2-11)18(20)21/h1-7,15,19H,8-9H2,(H,22,23,24)/b17-16+.
What are the key properties of [3-(hydroxymethyl)-4-[(4-nitrophenyl)diazenyl]anilino]methanesulfonic acid?
[3-(hydroxymethyl)-4-[(4-nitrophenyl)diazenyl]anilino]methanesulfonic acid has a molecular weight of 366.36 g/mol, XLogP of 2.76, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)-4-[(4-nitrophenyl)diazenyl]anilino]methanesulfonic acid is sourced from PubChem (CID 150250346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).