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Chemical ID: 4259878
Chemical ID:
4259878
Name [?]:
4-(3-carboxy-4-hydroxy-phenyl)azobenzenesulfonate
SMILES [?]:
c1cc(ccc1N=Nc2ccc(c(c2)C(=O)O)O)S(=O)(=O)[O-]
InChi [?]:
InChI=1/C13H10N2O6S/c16-12-6-3-9(7-11(12)13(17)18)15-14-8-1-4-10(5-2-8)22(19,20)21/h1-7,16H,(H,17,18)(H,19,20,21)/p-1
InChi Info:
AuxInfo=1/1/N:1,5,10,2,4,11,14,6,9,3,13,12,15,7,8,18,16,17,20,21,22,19/E:(1,2)(4,5)(17,18)(19,20,21)/CRV:22.6/rA:22nCCCCCCNNCCCCCCCOOOSOOO-/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;s9;d10;s11;d12;d9s13;s13;d15;s15;s12;s3;d19;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H9N2O6S- |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -30.2503 |
Area: | 456.057 |
Solvation: | -41.6517 |
Coulombic: | -29.9191 |
Bond Count [?]
All: | 23 |
Single: | 13 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 321.286 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 3.07 |
LogP (Chemaxon): | 3.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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