2945-96-2 Purity
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Specification
The PubChem CID of Direct Orange S is 77182.
The molecular formula of Direct Orange S is C33H22N6Na2O9S2.
The molecular weight of Direct Orange S is 756.7 g/mol.
The IUPAC name of Direct Orange S is disodium;4-hydroxy-7-[(5-hydroxy-6-phenyldiazenyl-7-sulfonatonaphthalen-2-yl)carbamoylamino]-3-phenyldiazenylnaphthalene-2-sulfonate.
The InChI of Direct Orange S is InChI=1S/C33H24N6O9S2.2Na/c40-31-25-13-11-23(15-19(25)17-27(49(43,44)45)29(31)38-36-21-7-3-1-4-8-21)34-33(42)35-24-12-14-26-20(16-24)18-28(50(46,47)48)30(32(26)41)39-37-22-9-5-2-6-10-22;;/h1-18,40-41H,(H2,34,35,42)(H,43,44,45)(H,46,47,48);;/q;2*+1/p-2.
The Canonical SMILES of Direct Orange S is C1=CC=C(C=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=CC=CC=C6)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].
The CAS number of Direct Orange S is 3626-36-6.
The EC number of Direct Orange S is 222-838-8.
The UNII of Direct Orange S is MM5GU9UN7K.
The hydrogen bond acceptor count of Direct Orange S is 13.
PubChem CID for Direct Orange S is 77182.
The InChI key of Direct Orange S is DSARWKALPGYFTA-UHFFFAOYSA-L.
Direct Orange S has 4 hydrogen bond donor counts.
Direct Orange S has 6 rotatable bond counts.
The topological polar surface area of Direct Orange S is 262 ?2.