Xylenol orange

C31H32N2O13SCAS 1611-35-4672.66 g/mol

Open in Covalent MOL file
OHNOHOOOHOSOONOOHOHOHO
Carboxylic acidPhenolSulfonate esterTertiary amine

Properties

Molecular formula
C31H32N2O13S
Molar mass
672.66 g/mol
Exact mass
672.1625 Da
logP
1.67Crippen estimate
Polar surface area
239.5 Ų
H-bond donors / acceptors
6 / 11
Rotatable bonds
14

Hazards

Warning
Irritant (GHS07)

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
1611-35-4
SMILES
Cc1cc(C2(c3cc(C)c(O)c(CN(CC(=O)O)CC(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(CN(CC(=O)O)CC(=O)O)c1O
InChIKey
ORZHVTYKPFFVMG-UHFFFAOYSA-N
InChI
InChI=1S/C31H32N2O13S/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

11 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)-
  • Acetic acid, [3H-2,1-benzoxathiol-3-ylidenebis[(6-hydroxy-5-methyl-m-phenylene)methylenenitrilo]]tetra-, S,S-dioxide
  • Glycine, N,N′-[3H-2,1-benzoxathiol-3-ylidenebis[(6-hydroxy-5-methyl-3,1-phenylene)methylene]]bis[N-(carboxymethyl)-, S,S-dioxide
  • Acetic acid, [(α-hydroxy-o-sulfobenzylidene)bis[(6-hydroxy-5-methyl-m-phenylene)methylenenitrilo]]tetra-, γ-sultone
  • Phenolsulfonephthalein, 3′,3′′-bis[[bis(carboxymethyl)amino]methyl]-5′,5′′-dimethyl-
  • 3H-2,1-Benzoxathiole, glycine deriv.
  • N,N′-[(1,1-Dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[(6-hydroxy-5-methyl-3,1-phenylene)methylene]]bis[N-(carboxymethyl)glycine]
  • o-Cresolphthalexon S
  • Cresol phthalexon S
  • NSC 324982
  • Cresol red DA

Work with Xylenol orange

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Xylenol orange tetrasodium salt3618-43-7Salt

Similar compounds

o-Cresolphthalein complexone2411-89-467 % similar Bromocresol purple115-40-257 % similar Cresol red1733-12-651 % similar Eriochrome cyanine R3564-18-951 % similar Iodophenol blue4430-24-450 % similar Bromocresol purple sodium62625-30-349 % similar Bromophenol blue115-39-948 % similar Xylenol blue125-31-544 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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