chempirical

Xylenol blue

C23H22O5SCAS 125-31-5410.48 g/mol

Open in Covalent MOL file
OHOSOOHO
PhenolSulfonate ester

Properties

Molecular formula
C23H22O5S
Molar mass
410.48 g/mol
Exact mass
410.1188 Da
logP
4.34Crippen estimate
Polar surface area
83.8 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
2

Identifiers

CAS number
125-31-5
SMILES
Cc1cc(C2(c3cc(C)c(O)cc3C)OS(=O)(=O)c3ccccc32)c(C)cc1O
InChIKey
MGUKYHHAGPFJMC-UHFFFAOYSA-N
InChI
InChI=1S/C23H22O5S/c1-13-11-20(24)15(3)9-18(13)23(19-10-16(4)21(25)12-14(19)2)17-7-5-6-8-22(17)29(26,27)28-23/h5-12,24-25H,1-4H3

Weigh it out

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

Names and synonyms

12 names
  • Phenol, 4,4′-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2,5-dimethyl-
  • p-Xylenolsulfonephthalein
  • 2,5-Xylenol, 4,4′-(3H-2,1-benzoxathiol-3-ylidene)di-, S,S-dioxide
  • Phenol, 4,4′-(3H-2,1-benzoxathiol-3-ylidene)bis[2,5-dimethyl-, S,S-dioxide
  • p-Xylenolsulfophthalein
  • 3H-2,1-Benzoxathiole, phenol deriv.
  • 4,4′-(1,1-Dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2,5-dimethylphenol]
  • 1,4-Dimethyl-5-hydroxybenzenesulfonphthalein
  • p-Xylenesulfonephthalein
  • p-Xylenol blue
  • p-Xylenolsulfonphthalein
  • NSC 10471

Work with Xylenol blue

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

Thymol blue76-61-974 % similar Cresol red1733-12-670 % similar Metacresol purple2303-01-768 % similar Thymol blue sodium salt62625-21-261 % similar Pyrocatechol violet115-41-358 % similar Cresol red sodium62625-29-057 % similar Bromocresol purple115-40-255 % similar Bromophenol red2800-80-853 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook