Xylenol orange

2-[[5-[3-[3-[[bis(carboxymethyl)amino]methyl]-4-hydroxy-5-methylphenyl]-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-2-hydroxy-3-methylphenyl]methyl-(carboxymethyl)amino]acetic acid

CAS: 1611-35-4

Molecular Formula	`C31H32N2O13S`
Molecular Weight	672.7 g/mol
LogP	-2.8
Topological Polar Surface Area	248.0 A2
Hydrogen Bond Donors	6
Hydrogen Bond Acceptors	15
Rotatable Bonds	14
Exact Mass	672.16254
Heavy Atoms	47
Complexity	1170.0

Chemical Identifiers

CAS Number	1611-35-4
SMILES	`CC1=CC(=CC(=C1O)CN(CC(=O)O)CC(=O)O)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4)C)O)CN(CC(=O)O)CC(=O)O`
InChIKey	`ORZHVTYKPFFVMG-UHFFFAOYSA-N`

📖 Product Overview

Xylenol orange (CAS: 1611-35-4) is a chemical compound with molecular formula C31H32N2O13S and molecular weight 672.7 g/mol. Its IUPAC systematic name is 2-[[5-[3-[3-[[bis(carboxymethyl)amino]methyl]-4-hydroxy-5-methylphenyl]-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-2-hydroxy-3-methylphenyl]methyl-(carboxymethyl)amino]acetic acid. LogP -2.8 Topological Polar Surface Area 248.0 A2 Hydrogen Bond Donors 6 Hydrogen Bond Acceptors 15 Rotatable Bonds 14 Exact Mass 672.16254 Heavy Atoms 47 Complexity 1170.0 InChI Key: ORZHVTYKPFFVMG-UHFFFAOYSA-N. SMILES: CC1=CC(=CC(=C1O)CN(CC(=O)O)CC(=O)O)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4)C)O)CN(CC(=O)O)CC(=O)O.

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