3-(2-amino-4-methyl-5-phenyldiazenylphenoxy)propane-1-sulfonic acid

C16H19N3O4S — CID 58203236

IUPAC3-(2-amino-4-methyl-5-phenyldiazenylphenoxy)propane-1-sulfonic acid
SMILESCc1cc(N)c(OCCCS(=O)(=O)O)cc1/N=N/c1ccccc1
InChIInChI=1S/C16H19N3O4S/c1-12-10-14(17)16(23-8-5-9-24(20,21)22)11-15(12)19-18-13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9,17H2,1H3,(H,20,21,22)/b19-18+
InChIKeyLCTCRNIXAUCWTO-VHEBQXMUSA-N
MW349.41 g/mol
LogP3.65
Rot. Bonds7

About 3-(2-amino-4-methyl-5-phenyldiazenylphenoxy)propane-1-sulfonic acid

3-(2-amino-4-methyl-5-phenyldiazenylphenoxy)propane-1-sulfonic acid (PubChem CID 58203236) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is 3-(2-amino-4-methyl-5-phenyldiazenylphenoxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2-amino-4-methyl-5-phenyldiazenylphenoxy)propane-1-sulfonic acid
PubChem CID58203236
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name3-(2-amino-4-methyl-5-phenyldiazenylphenoxy)propane-1-sulfonic acid
SMILESCc1cc(N)c(OCCCS(=O)(=O)O)cc1/N=N/c1ccccc1
InChIInChI=1S/C16H19N3O4S/c1-12-10-14(17)16(23-8-5-9-24(20,21)22)11-15(12)19-18-13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9,17H2,1H3,(H,20,21,22)/b19-18+
InChIKeyLCTCRNIXAUCWTO-VHEBQXMUSA-N
XLogP3.65
TPSA114.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

3-[2-[(4-amino-2,5-dimethylphenyl)diazenyl]-4-methyl-5-phenyldiazenylphenoxy]propane-1-sulfonic acid;sulfur trioxide
CID 160788387
3-[2-amino-5-[(4-carbamoyl-2-methylphenyl)diazenyl]-4-methylphenoxy]propane-1-sulfonic acid
CID 166683031
3-[7-[[4-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]naphthalen-1-yl]oxypropane-1-sulfonic acid;sulfur trioxide
CID 161244887
4-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzene-1,3-disulfonic acid
CID 87945681
3-[2-[(4-amino-2,5-dimethylphenyl)diazenyl]-4-chloro-5-(naphthalen-2-yldiazenyl)phenoxy]propane-1-sulfonic acid
CID 175983219
3-[2-amino-4-methyl-5-[[4-[(5-propoxynaphthalen-2-yl)carbamoyl]phenyl]diazenyl]phenoxy]propane-1-sulfonic acid
CID 130264024
4-butoxy-6-phenyldiazenylbenzene-1,3-diamine
CID 12936213
3-[[4-amino-3-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid
CID 59319169
6-[[4-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-4-(4-sulfobutoxy)naphthalene-2-sulfonic acid
CID 145189836
4-(2-amino-4-methylphenoxy)butane-1-sulfonic acid;2-[[4-amino-2-methyl-5-(4-sulfobutoxy)phenyl]diazenyl]-5-methoxybenzenesulfonic acid
CID 158421445
3-[2-amino-5-[[4-[[(2Z,4E)-4-carbamoylhepta-2,4,6-trienyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-4-methylphenoxy]propane-1-sulfonic acid
CID 166683118
7-[(4-amino-2,5-dimethylphenyl)diazenyl]-3-(3-sulfopropoxy)naphthalene-1-sulfonic acid
CID 88925293

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-methyl-5-phenyldiazenylphenoxy)propane-1-sulfonic acid?
The IUPAC name of 3-(2-amino-4-methyl-5-phenyldiazenylphenoxy)propane-1-sulfonic acid (CID 58203236) is 3-(2-amino-4-methyl-5-phenyldiazenylphenoxy)propane-1-sulfonic acid.
What is the SMILES notation for 3-(2-amino-4-methyl-5-phenyldiazenylphenoxy)propane-1-sulfonic acid?
The canonical SMILES for 3-(2-amino-4-methyl-5-phenyldiazenylphenoxy)propane-1-sulfonic acid is Cc1cc(N)c(OCCCS(=O)(=O)O)cc1/N=N/c1ccccc1.
What is the InChIKey of 3-(2-amino-4-methyl-5-phenyldiazenylphenoxy)propane-1-sulfonic acid?
The InChIKey is LCTCRNIXAUCWTO-VHEBQXMUSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-12-10-14(17)16(23-8-5-9-24(20,21)22)11-15(12)19-18-13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9,17H2,1H3,(H,20,21,22)/b19-18+.
What are the key properties of 3-(2-amino-4-methyl-5-phenyldiazenylphenoxy)propane-1-sulfonic acid?
3-(2-amino-4-methyl-5-phenyldiazenylphenoxy)propane-1-sulfonic acid has a molecular weight of 349.41 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-methyl-5-phenyldiazenylphenoxy)propane-1-sulfonic acid is sourced from PubChem (CID 58203236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).