4-[(2-Hydroxy-1-naphthyl)azo]-m-toluenesulphonic acid
Basic information
- CAS
18524-46-4- Standard SMILES
Cc1cc(S(=O)(=O)O)ccc1N=Nc1c(O)ccc2ccccc12- InChIKey
FEACTMUAXQJDBH-UHFFFAOYSA-N- Molecular formula
- C17H14N2O4S
- Average molar mass
- 342.4 g/mol
- Monoisotopic mass
- 342.06742811
Names & identifiers
- Preferred name
- 4-[(2-Hydroxy-1-naphthyl)azo]-m-toluenesulphonic acid
- IUPAC
- 4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylbenzenesulfonic acid
- English name
- 4-[(2-hydroxy-1-naphthyl)azo]-m-toluenesulphonic acid
- Molecular formula
- C17H14N2O4S
- Molecular weight
- 342.37
Names & synonyms
Acid Orange 8 free acid18524-46-44-[(2-hydroxy-1-naphthyl)azo]-m-toluenesulphonic acidI1OO79801K4-((2-Hydroxy-1-naphthyl)azo)-m-toluenesulphonic acid4-((2-Hydroxynaphthalen-1-yl)diazenyl)-3-methylbenzenesulfonic acid4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylbenzenesulfonic acidEINECS 242-397-5UNII-I1OO79801KC.I. Acid Orange 8, parentSCHEMBL5160460CHEMBL2009871
Show more names
Orange Acid-83-Methyl-4-(2-hydroxy-1-naphtylazo)benzenesulfonic acid4-[(2-Hydroxy-1-naphthalenyl)azo]-3-methylbenzenesulfonic acid
DTXSID0048002SCHEMBL12955458FEACTMUAXQJDBH-UHFFFAOYSA-NNCI60_0042491-(2'-methyl-4'-sulfophenylazo)2-naphthol1-(2'-METHYL-4'-SULFOPHENYLAZO)-2-NAPHTHOLQ272802544-(2-HYDROXY-1-NAPHTHYLAZO)-M-TOLUENESULFONIC ACID
Database identifiers
- CAS
18524-46-4- PubChem CID
- 22117
- DTXSID
DTXSID00859934- ChEMBL
CHEMBL2009871- UNII
- I1OO79801K
- EC Number
- 242-397-5
- Nikkaji
- J222.231K
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 108 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 559
Experimental & physicochemical properties
Collision Cross Section187.1 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID2041709]
Physicochemical properties
- Density
- 1.402 · 1.402±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -0.963 · -0.963±0.50(predicted)
- FDA UNII
- 1 OO79801K · I1OO79801K
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Compound notes
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