Semixylenol orange

CAT: 0931-TYD-01095Size: 25 gDry Ice: NoHazardous: No

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CAT#:0931-TYD-01095Size:25 g

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CAS Number

19329-67-0

Bioactivity

Semixylenol orange is a metallochromic indicator that forms complexes with various metal ions and is used in the analysis of metal ions such as zinc and zirconium.

Smiles

O=C(CN(CC1=C(O)C(C)=CC(C2(C3=CC=C(C(C)=C3)O)OS(=O)(C4=C2C=CC=C4)=O)=C1)CC(O)=O)O

Molecular Formula

C26H25NO9S

Molecular Weight

527.54

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Semi-xylenol orange

carboxylate anion which exhibits characteristic visible spectrum when attached to a metal; RN given is from 9th CI, Index Guide; structure in first source

CAS Number	19329-67-0
PubChem CID	189056
IUPAC Name	2-[carboxymethyl-[[2-hydroxy-5-[3-(4-hydroxy-3-methylphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-3-methylphenyl]methyl]amino]acetic acid
Molecular Formula	C26H25NO9S
Molecular Weight	527.5
XLogP	0.5
Topological Polar Surface Area	170
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	8
Heavy Atom Count	37
Formal Charge	0
Complexity	936

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)O)C

InChI

InChI=1S/C26H25NO9S/c1-15-9-18(7-8-21(15)28)26(20-5-3-4-6-22(20)37(34,35)36-26)19-10-16(2)25(33)17(11-19)12-27(13-23(29)30)14-24(31)32/h3-11,28,33H,12-14H2,1-2H3,(H,29,30)(H,31,32)

InChIKey

OGODTFKKGYRAQJ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 19329-67-0

CID: 189056

Formula: C26H25NO9S

MW: 527.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	527.5
XLogP3	0.5
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	8
Exact Mass	527.12500255
Monoisotopic Mass	527.12500255
Topological Polar Surface Area	170 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	936
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Semixylenol orange

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