chempirical

Xylenol orange tetrasodium salt

C31H28N2Na4O13SCAS 3618-43-7760.59 g/mol

Open in Covalent MOL file
HONO−OO−OOSOONO−OO−OHONa+Na+Na+Na+
Carboxylic acidPhenolSulfonate esterTertiary amine

Properties

Molecular formula
C31H28N2Na4O13S
Molar mass
760.59 g/mol
Exact mass
760.0903 Da
logP
0.14Crippen estimate
Polar surface area
239.5 Ų
H-bond donors / acceptors
6 / 11
Rotatable bonds
14

Identifiers

CAS number
3618-43-7
SMILES
Cc1cc(C2(c3cc(C)c(O)c(CN(CC([O-])=O)CC([O-])=O)c3)OS(=O)(=O)c3ccccc23)cc(CN(CC([O-])=O)CC([O-])=O)c1O.[Na+].[Na+].[Na+].[Na+]
InChIKey
VZRZQVPQGIZXFW-UHFFFAOYSA-N
InChI
InChI=1S/C31H32N2O13S.4Na/c1-17-7-21(9-19(29(17)42)11-32(13-25(34)35)14-26(36)37)31(23-5-3-4-6-24(23)47(44,45)46-31)22-8-18(2)30(43)20(10-22)12-33(15-27(38)39)16-28(40)41;;;;/h3-10,42-43H,11-16H2,1-2H3,(H,34,35)(H,36,37)(H,38,39)(H,40,41);;;;

Weigh it out

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

Names and synonyms

8 names
  • Glycine, N,N′-[(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[(6-hydroxy-5-methyl-3,1-phenylene)methylene]]bis[N-(carboxymethyl)-, sodium salt (1:4)
  • Acetic acid, [3H-2,1-benzoxathiol-3-ylidenebis[(6-hydroxy-5-methyl-m-phenylene)methylenenitrilo]]tetra-, S,S-dioxide, tetrasodium salt
  • Glycine, N,N′-[3H-2,1-benzoxathiol-3-ylidenebis[(6-hydroxy-5-methyl-3,1-phenylene)methylene]]bis[N-(carboxymethyl)-, S,S-dioxide, tetrasodium salt
  • Glycine, N,N′-[(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[(6-hydroxy-5-methyl-3,1-phenylene)methylene]]bis[N-(carboxymethyl)-, tetrasodium salt
  • 3H-2,1-Benzoxathiole, glycine deriv.
  • o-Cresolphthalexon-S tetrasodium salt
  • Xylene orange tetrasodium salt
  • OmniPur-EDM

Work with Xylenol orange tetrasodium salt

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 orange1611-35-475 % similar Methylthymol blue1945-77-361 % similar Eriochrome cyanine R3564-18-958 % similar Bromocresol purple sodium62625-30-355 % similar Bromocresol purple115-40-254 % similar O-Cresolphthalein complexone2411-89-450 % similar Cresol red sodium62625-29-049 % similar Cresol red1733-12-648 % similar

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

Elsewhere

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