chempirical

Metacresol purple

C21H18O5SCAS 2303-01-7382.43 g/mol

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HOOHOSOO
PhenolSulfonate ester

Properties

Molecular formula
C21H18O5S
Molar mass
382.43 g/mol
Exact mass
382.0875 Da
logP
3.73Crippen estimate
Polar surface area
83.8 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
2

Identifiers

CAS number
2303-01-7
SMILES
Cc1cc(O)ccc1C1(c2ccc(O)cc2C)OS(=O)(=O)c2ccccc21
InChIKey
OLQIKGSZDTXODA-UHFFFAOYSA-N
InChI
InChI=1S/C21H18O5S/c1-13-11-15(22)7-9-17(13)21(18-10-8-16(23)12-14(18)2)19-5-3-4-6-20(19)27(24,25)26-21/h3-12,22-23H,1-2H3

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

Names and synonyms

11 names
  • Phenol, 4,4′-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[3-methyl-
  • m-Cresol, 4,4′-(3H-2,1-benzoxathiol-3-ylidene)di-, S,S-dioxide
  • m-Cresol purple
  • Phenol, 4,4′-(3H-2,1-benzoxathiol-3-ylidene)bis[3-methyl-, S,S-dioxide
  • o-Toluenesulfonic acid, α-hydroxy-α,α-bis(4-hydroxy-o-tolyl)-, γ-sultone
  • 3H-2,1-Benzoxathiole, phenol deriv.
  • 4,4′-(1,1-Dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[3-methylphenol]
  • Cresol purple
  • m-Cresolsulfonephthalein
  • NSC 9607
  • 3,3-Bis(4-hydroxy-2-methylphenyl)-3H-benzo[c][1,2]oxathiole 1,1-dioxide

Work with Metacresol purple

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

Xylenol blue125-31-568 % similar Phenol red143-74-862 % similar Thymol blue76-61-960 % similar Bromocresol purple115-40-255 % similar Iodophenol blue4430-24-452 % similar Bromocresol green76-60-852 % similar Pyrocatechol violet115-41-351 % similar Phenol red sodium34487-61-151 % similar

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

Same formula

Cresol red1733-12-6

Elsewhere

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