chempirical

Chlorophosphonazo III

C22H16Cl2N4O14P2S2CAS 1914-99-4757.35 g/mol

Open in Covalent MOL file
OPHOOHClNNSOOHOSOOOHNNClPOOHOHHOHO
Aryl halideAzoPhenolPhosphonateSulfonic acid

Properties

Molecular formula
C22H16Cl2N4O14P2S2
Molar mass
757.35 g/mol
Exact mass
755.8957 Da
logP
4.49Crippen estimate
Polar surface area
313.7 Ų
H-bond donors / acceptors
8 / 12
Rotatable bonds
8

Hazards

Warning
Health Hazard (GHS08)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P280, P318, P405, P501

Identifiers

CAS number
1914-99-4
SMILES
O=P(O)(O)c1cc(Cl)ccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O
InChIKey
LMBABJNSZGKTBA-UHFFFAOYSA-N
InChI
InChI=1S/C22H16Cl2N4O14P2S2/c23-10-1-3-12(14(7-10)43(31,32)33)25-27-19-16(45(37,38)39)5-9-6-17(46(40,41)42)20(22(30)18(9)21(19)29)28-26-13-4-2-11(24)8-15(13)44(34,35)36/h1-8,29-30H,(H2,31,32,33)(H2,34,35,36)(H,37,38,39)(H,40,41,42)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names
  • 2,7-Naphthalenedisulfonic acid, 3,6-bis[2-(4-chloro-2-phosphonophenyl)diazenyl]-4,5-dihydroxy-
  • 2,7-Naphthalenedisulfonic acid, 3,6-bis[(4-chloro-2-phosphonophenyl)azo]-4,5-dihydroxy-
  • 3,6-Bis[2-(4-chloro-2-phosphonophenyl)diazenyl]-4,5-dihydroxy-2,7-naphthalenedisulfonic acid
  • Dichlorophosphonazo III
  • Chlorphosphonazo III

Work with Chlorophosphonazo III

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Arsenazo III1668-00-449 % similar Chrome dark blue1058-92-042 % similar Sodium 4,5-dihydroxy-3,6-bis[2-(2-sulfophenyl)diazenyl]-2,7-naphthalenedisulfonate (4:1)68504-35-839 % similar 2-Amino-5-chlorobenzenesulphonic acid133-74-435 % similar 3-Amino-5-chloro-2-hydroxybenzenesulfonic acid88-23-334 % similar Acid chrome blue K3270-25-533 % similar Direct black 196428-31-532 % similar Trypan blue72-57-132 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook