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Cresol purple sodium

CAT: 0931-T31094-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T31094-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
408360-08-7
Target
Others
Related Pathways
Others
Bioactivity
Cresol purple sodium is a bioactive chemical.
Smiles
[Na].CC1=CC(=O)C=CC1=C(c1ccc(O)cc1C)c1ccccc1S(O)(=O)=O |w:8.6,c:5,t:1|
Molecular Formula
C21H18NaO5S
Molecular Weight
405.42
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Cresol purple sodium
CAS Number408360-08-7
PubChem CID57369789
IUPAC Namesodium 2-[(4-hydroxy-2-methylphenyl)-(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
Molecular FormulaC21H17NaO5S
Molecular Weight404.4
Topological Polar Surface Area103
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count28
Formal Charge0
Complexity790
SMILES
CC1=CC(=O)C=CC1=C(C2=C(C=C(C=C2)O)C)C3=CC=CC=C3S(=O)(=O)[O-].[Na+]
InChI
InChI=1S/C21H18O5S.Na/c1-13-11-15(22)7-9-17(13)21(18-10-8-16(23)12-14(18)2)19-5-3-4-6-20(19)27(24,25)26;/h3-12,22H,1-2H3,(H,24,25,26);/q;+1/p-1
InChIKey
BYQJYOOKENJSNK-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of Cresol purple sodium
CAS: 408360-08-7
CID: 57369789
Formula: C21H17NaO5S
MW: 404.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight404.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass404.06943909
Monoisotopic Mass404.06943909
Topological Polar Surface Area103 Ų
Heavy Atom Count28
Formal Charge0
Complexity790
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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