Thymol Blue ACS, ExiPlus, Multi-Compendial

CAT: 0565-79617-01Size: 5 gDry Ice: NoHazardous: No

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Description

Part A

CAS Number

76-61-9

Storage Temperature

Room Temperature

Chemical Information

Thymol Blue

RN given refers to parent cpd

CAS Number	76-61-9
PubChem CID	65565
IUPAC Name	4-[3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-5-methyl-2-propan-2-ylphenol
Molecular Formula	C27H30O5S
Molecular Weight	466.6
XLogP	6
Topological Polar Surface Area	92.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	33
Formal Charge	0
Complexity	751

SMILES

CC1=CC(=C(C=C1C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C=C4C)O)C(C)C)C(C)C)O

InChI

InChI=1S/C27H30O5S/c1-15(2)19-13-22(17(5)11-24(19)28)27(21-9-7-8-10-26(21)33(30,31)32-27)23-14-20(16(3)4)25(29)12-18(23)6/h7-16,28-29H,1-6H3

InChIKey

PRZSXZWFJHEZBJ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 76-61-9

CID: 65565

Formula: C27H30O5S

MW: 466.6

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	466.6
XLogP3	6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	466.18139523
Monoisotopic Mass	466.18139523
Topological Polar Surface Area	92.2 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	751
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Catalog	Name
25000-25	Hydroxynapthol Blue, ACS
242346-01	Thymol blue ACS
236743-01	Bromophenol Blue ACS
RRBD25685-U	Bromophenol Blue Indicator ACS
279995-01	Hydroxy Naphthol Blue ACS
1464200	OneRack® MULTI, Blue/Natural
RRBD33556-X	Thymol Blue Free Acid ACS
1021460 5	Bromothymol Blue Indicator AR/ACS
1021430 25	Bromophenol Blue Indicator AR/ACS
1021480 10	Bromothymol Blue Sodium Salt ACS