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Acid Milling Yellow

CAT: 0572-TRC-A795264-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-A795264-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
13390-47-1
Hazard Statement
No Data Available
Smiles
CCOc1ccc(cc1)\N=N\c2ccc(Sc3ccc(cc3S(=O)(=O)O[Na])\N=N\c4ccc(OCC)cc4)c(c2)S(=O)(=O)O[Na]
Molecular Formula
C28 H24 N4 Na2 O8 S3
Molecular Weight
686.687
InChI
InChI=1S/C28H26N4O8S3.2Na/c1-3-39-23-11-5-19(6-12-23)29-31-21-9-15-25(27(17-21)42(33,34)35)41-26-16-10-22(18-28(26)43(36,37)38)32-30-20-7-13-24(14-8-20)40-4-2;;/h5-18H,3-4H2,1-2H3,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2/b31-29+,32-30+;;
Additionnal Information
IUPAC name: [5-[(E)-(4-ethoxyphenyl)diazenyl]-2-[4-[(E)-(4-ethoxyphenyl)diazenyl]-2-sodiooxysulfonylphenyl]sulfanylphenyl]sulfonyloxysodium
Shipping Conditions
Room Temperature

Chemical Information

benzenesulfonic acid, 2,2'-thiobis(5-((4-ethoxyphenyl)azo)-, disodium salt
CAS Number13390-47-1
PubChem CID83398
IUPAC Namedisodium;5-[(4-ethoxyphenyl)diazenyl]-2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfonatophenyl]sulfanylbenzenesulfonate
Molecular FormulaC28H24N4Na2O8S3
Molecular Weight686.7
Topological Polar Surface Area224
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count13
Rotatable Bond Count10
Heavy Atom Count45
Formal Charge0
Complexity1010
SMILES
CCOC1=CC=C(C=C1)N=NC2=CC(=C(C=C2)SC3=C(C=C(C=C3)N=NC4=CC=C(C=C4)OCC)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
InChI
InChI=1S/C28H26N4O8S3.2Na/c1-3-39-23-11-5-19(6-12-23)29-31-21-9-15-25(27(17-21)42(33,34)35)41-26-16-10-22(18-28(26)43(36,37)38)32-30-20-7-13-24(14-8-20)40-4-2;;/h5-18H,3-4H2,1-2H3,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2
InChIKey
VSSMQLIMSVAUDK-UHFFFAOYSA-L
Chemical Structure
2D Structure
2D structure of benzenesulfonic acid, 2,2'-thiobis(5-((4-ethoxyphenyl)azo)-, disodium salt
CAS: 13390-47-1
CID: 83398
Formula: C28H24N4Na2O8S3
MW: 686.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight686.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count13
Rotatable Bond Count10
Exact Mass686.05516582
Monoisotopic Mass686.05516582
Topological Polar Surface Area224 Ų
Heavy Atom Count45
Formal Charge0
Complexity1010
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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