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Thymol blue sodium salt

CAT: 0862-GT4225-5gSize: 5 gDry Ice: NoHazardous: No
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CAT#:0862-GT4225-5gSize:5 g
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CAS Number
62625-21-2
EC Number
263-650-6
MDL Number
MFCD00151093
HS Code
2914790090
Molecular Formula
C27H29NaO5S
Molecular Weight
488.58
Storage Conditions
+20°C
Hazardous Class
Not hazardous

Chemical Information

Sodium hydrogen 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis(5-methyl-2-(1-methylethyl)phenolate) S,S-dioxide
CAS Number62625-21-2
PubChem CID23692293
IUPAC Namesodium 4-[3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-5-methyl-2-propan-2-ylphenolate
Molecular FormulaC27H29NaO5S
Molecular Weight488.6
Topological Polar Surface Area95
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count34
Formal Charge0
Complexity795
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.[Na+]
InChI
InChI=1S/C27H30O5S.Na/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;/q;+1/p-1
InChIKey
BAVBEHWEOJMHDS-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of Sodium hydrogen 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis(5-methyl-2-(1-methylethyl)phenolate) S,S-dioxide
CAS: 62625-21-2
CID: 23692293
Formula: C27H29NaO5S
MW: 488.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight488.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass488.16333948
Monoisotopic Mass488.16333948
Topological Polar Surface Area95 Ų
Heavy Atom Count34
Formal Charge0
Complexity795
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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