2-amino-4-methyl-5-[[4-methyl-3-(trifluoromethyl)phenyl]diazenyl]benzenesulfonic acid

C15H14F3N3O3S — CID 91548900

IUPAC2-amino-4-methyl-5-[[4-methyl-3-(trifluoromethyl)phenyl]diazenyl]benzenesulfonic acid
SMILESCc1cc(N)c(S(=O)(=O)O)cc1/N=N/c1ccc(C)c(C(F)(F)F)c1
InChIInChI=1S/C15H14F3N3O3S/c1-8-3-4-10(6-11(8)15(16,17)18)20-21-13-7-14(25(22,23)24)12(19)5-9(13)2/h3-7H,19H2,1-2H3,(H,22,23,24)/b21-20+
InChIKeyXNISQWSVUVXYFM-QZQOTICOSA-N
MW373.36 g/mol
LogP4.57
Rot. Bonds3

About 2-amino-4-methyl-5-[[4-methyl-3-(trifluoromethyl)phenyl]diazenyl]benzenesulfonic acid

2-amino-4-methyl-5-[[4-methyl-3-(trifluoromethyl)phenyl]diazenyl]benzenesulfonic acid (PubChem CID 91548900) has the molecular formula C15H14F3N3O3S and a molecular weight of 373.36 g/mol. Its IUPAC name is 2-amino-4-methyl-5-[[4-methyl-3-(trifluoromethyl)phenyl]diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-amino-4-methyl-5-[[4-methyl-3-(trifluoromethyl)phenyl]diazenyl]benzenesulfonic acid
PubChem CID91548900
Molecular FormulaC15H14F3N3O3S
Molecular Weight373.36 g/mol
Exact Mass373.07
IUPAC Name2-amino-4-methyl-5-[[4-methyl-3-(trifluoromethyl)phenyl]diazenyl]benzenesulfonic acid
SMILESCc1cc(N)c(S(=O)(=O)O)cc1/N=N/c1ccc(C)c(C(F)(F)F)c1
InChIInChI=1S/C15H14F3N3O3S/c1-8-3-4-10(6-11(8)15(16,17)18)20-21-13-7-14(25(22,23)24)12(19)5-9(13)2/h3-7H,19H2,1-2H3,(H,22,23,24)/b21-20+
InChIKeyXNISQWSVUVXYFM-QZQOTICOSA-N
XLogP4.57
TPSA105.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

5-[(4-amino-2-methyl-5-sulfophenyl)diazenyl]benzene-1,3-disulfonic acid
CID 154320120
2-amino-5-[(4-amino-2-methylphenyl)diazenyl]benzene-1,4-disulfonic acid
CID 154220394
CID 170844942
CID 170844942
4-[[4-amino-3-(trifluoromethyl)phenyl]diazenyl]-2-(trifluoromethyl)aniline
CID 134604008
7-[(4-amino-2,5-dimethylphenyl)diazenyl]-3-(3-sulfopropoxy)naphthalene-1-sulfonic acid
CID 88925293
2-amino-4-(methylamino)-5-phenyldiazenylbenzenesulfonic acid
CID 58820481
8-amino-5-[(3-methyl-4-phenyldiazenylphenyl)diazenyl]naphthalene-1-sulfonic acid;sulfur trioxide
CID 158523650
CID 58331004
CID 58331004
4-[(4-amino-3-tert-butyl-5-methylphenyl)diazenyl]benzenesulfonic acid
CID 87788672
3-amino-5-hydroxy-6-[[4-[[4-[(2-methoxy-4-phenyldiazenylphenyl)diazenyl]-3-methylphenyl]diazenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136606721
3-[[4-[[4-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-2-methylphenyl]diazenyl]phenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 163479138
6-amino-4-hydroxy-3-[[4-[[2-methoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136646691

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methyl-5-[[4-methyl-3-(trifluoromethyl)phenyl]diazenyl]benzenesulfonic acid?
The IUPAC name of 2-amino-4-methyl-5-[[4-methyl-3-(trifluoromethyl)phenyl]diazenyl]benzenesulfonic acid (CID 91548900) is 2-amino-4-methyl-5-[[4-methyl-3-(trifluoromethyl)phenyl]diazenyl]benzenesulfonic acid.
What is the SMILES notation for 2-amino-4-methyl-5-[[4-methyl-3-(trifluoromethyl)phenyl]diazenyl]benzenesulfonic acid?
The canonical SMILES for 2-amino-4-methyl-5-[[4-methyl-3-(trifluoromethyl)phenyl]diazenyl]benzenesulfonic acid is Cc1cc(N)c(S(=O)(=O)O)cc1/N=N/c1ccc(C)c(C(F)(F)F)c1.
What is the InChIKey of 2-amino-4-methyl-5-[[4-methyl-3-(trifluoromethyl)phenyl]diazenyl]benzenesulfonic acid?
The InChIKey is XNISQWSVUVXYFM-QZQOTICOSA-N. The full InChI is InChI=1S/C15H14F3N3O3S/c1-8-3-4-10(6-11(8)15(16,17)18)20-21-13-7-14(25(22,23)24)12(19)5-9(13)2/h3-7H,19H2,1-2H3,(H,22,23,24)/b21-20+.
What are the key properties of 2-amino-4-methyl-5-[[4-methyl-3-(trifluoromethyl)phenyl]diazenyl]benzenesulfonic acid?
2-amino-4-methyl-5-[[4-methyl-3-(trifluoromethyl)phenyl]diazenyl]benzenesulfonic acid has a molecular weight of 373.36 g/mol, XLogP of 4.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methyl-5-[[4-methyl-3-(trifluoromethyl)phenyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 91548900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).