2-hydroxy-4-[[N-(2-methylprop-2-enoyl)anilino]diazenyl]benzenesulfonic acid

C16H15N3O5S — CID 91417919

IUPAC2-hydroxy-4-[[N-(2-methylprop-2-enoyl)anilino]diazenyl]benzenesulfonic acid
SMILESC=C(C)C(=O)N(/N=N/c1ccc(S(=O)(=O)O)c(O)c1)c1ccccc1
InChIInChI=1S/C16H15N3O5S/c1-11(2)16(21)19(13-6-4-3-5-7-13)18-17-12-8-9-15(14(20)10-12)25(22,23)24/h3-10,20H,1H2,2H3,(H,22,23,24)/b18-17+
InChIKeyCYVSZSPUJBQGCZ-ISLYRVAYSA-N
MW361.38 g/mol
LogP3.25
Rot. Bonds5

About 2-hydroxy-4-[[N-(2-methylprop-2-enoyl)anilino]diazenyl]benzenesulfonic acid

2-hydroxy-4-[[N-(2-methylprop-2-enoyl)anilino]diazenyl]benzenesulfonic acid (PubChem CID 91417919) has the molecular formula C16H15N3O5S and a molecular weight of 361.38 g/mol. Its IUPAC name is 2-hydroxy-4-[[N-(2-methylprop-2-enoyl)anilino]diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-hydroxy-4-[[N-(2-methylprop-2-enoyl)anilino]diazenyl]benzenesulfonic acid
PubChem CID91417919
Molecular FormulaC16H15N3O5S
Molecular Weight361.38 g/mol
Exact Mass361.07
IUPAC Name2-hydroxy-4-[[N-(2-methylprop-2-enoyl)anilino]diazenyl]benzenesulfonic acid
SMILESC=C(C)C(=O)N(/N=N/c1ccc(S(=O)(=O)O)c(O)c1)c1ccccc1
InChIInChI=1S/C16H15N3O5S/c1-11(2)16(21)19(13-6-4-3-5-7-13)18-17-12-8-9-15(14(20)10-12)25(22,23)24/h3-10,20H,1H2,2H3,(H,22,23,24)/b18-17+
InChIKeyCYVSZSPUJBQGCZ-ISLYRVAYSA-N
XLogP3.25
TPSA119.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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

2-hydroxy-4-isocyanatobenzenesulfonic acid
CID 169354212
2-methyl-N-phenyl-N-[(E)-[4-(N-phenylanilino)phenyl]methylideneamino]prop-2-enamide
CID 58607588
4-[(4-hydroxy-3-propan-2-ylphenyl)diazenyl]naphthalene-1-sulfonic acid
CID 135600701
2-[[(4-acetamido-3-sulfophenyl)diazenyl]-methylamino]acetic acid
CID 58864733
2-hydroxy-4-[[2-(2-methylprop-2-enoylamino)phenyl]diazenyl]benzoic acid
CID 22035165
potassium;hydride;3-hydroxy-4-sulfobenzoic acid
CID 173217056
2-hydroxybenzenesulfonic acid;N-methylmethanamine
CID 87510356
azane;2,4-dihydroxybenzenesulfonic acid
CID 131881093
5-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-2-[4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-2-sulfophenyl]benzenesulfonic acid
CID 56842487
4-(aminodiazenyl)benzene-1,2-disulfonic acid
CID 154203032
6-hydroxy-8-(2-methylprop-2-enoyl)pyrene-1,3-disulfonic acid
CID 11775186
N-phenyl-N-phenyldiazenylpent-4-enamide
CID 11623287

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[[N-(2-methylprop-2-enoyl)anilino]diazenyl]benzenesulfonic acid?
The IUPAC name of 2-hydroxy-4-[[N-(2-methylprop-2-enoyl)anilino]diazenyl]benzenesulfonic acid (CID 91417919) is 2-hydroxy-4-[[N-(2-methylprop-2-enoyl)anilino]diazenyl]benzenesulfonic acid.
What is the SMILES notation for 2-hydroxy-4-[[N-(2-methylprop-2-enoyl)anilino]diazenyl]benzenesulfonic acid?
The canonical SMILES for 2-hydroxy-4-[[N-(2-methylprop-2-enoyl)anilino]diazenyl]benzenesulfonic acid is C=C(C)C(=O)N(/N=N/c1ccc(S(=O)(=O)O)c(O)c1)c1ccccc1.
What is the InChIKey of 2-hydroxy-4-[[N-(2-methylprop-2-enoyl)anilino]diazenyl]benzenesulfonic acid?
The InChIKey is CYVSZSPUJBQGCZ-ISLYRVAYSA-N. The full InChI is InChI=1S/C16H15N3O5S/c1-11(2)16(21)19(13-6-4-3-5-7-13)18-17-12-8-9-15(14(20)10-12)25(22,23)24/h3-10,20H,1H2,2H3,(H,22,23,24)/b18-17+.
What are the key properties of 2-hydroxy-4-[[N-(2-methylprop-2-enoyl)anilino]diazenyl]benzenesulfonic acid?
2-hydroxy-4-[[N-(2-methylprop-2-enoyl)anilino]diazenyl]benzenesulfonic acid has a molecular weight of 361.38 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[[N-(2-methylprop-2-enoyl)anilino]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 91417919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).