Egualen Sodium - CAS 97683-31-3
Catalog: |
BB065396 |
Product Name: |
Egualen Sodium |
CAS: |
97683-31-3 |
Synonyms: |
Egualen sodium; Azuletil sodium; Sodium 3-ethyl-7-isopropyl-1-azulenesulfonate; 3-Ethyl-7-(1-methylethyl)-1-azulenesulfonic acid sodium salt; sodium 3-ethyl-7-isopropylazulene-1-sulfonate |
IUPAC Name: | sodium3-ethyl-7-propan-2-ylazulene-1-sulfonate |
Molecular Weight: | 302.37 |
Molecular Formula: | C15H17O3SNa |
Canonical SMILES: | CCC1=CC(=C2C1=CC=CC(=C2)C(C)C)S(=O)(=O)[O-].[Na+] |
InChI: | InChI=1S/C15H18O3S.Na/c1-4-11-9-15(19(16,17)18)14-8-12(10(2)3)6-5-7-13(11)14/h5-10H,4H2,1-3H3,(H,16,17,18)/q+1/p-1 |
InChI Key: | KXGWXVVNYQOMQZ-UHFFFAOYSA-M |
Melting Point: | 153 °C |
Complexity: | 402 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 2 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 300.07960986 |
Formal Charge: | 0 |
Heavy Atom Count: | 20 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 300.07960986 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 65.6Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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