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Chemical ID: 6686375
Chemical ID:
6686375
Name [?]:
[3-hydroxy-6,8-bis(sodiooxysulfonyl)pyren-1-yl]sulfonyloxysodium
SMILES [?]:
c1cc2c(cc(c3c2c4c1c(cc(c4cc3)S(=O)(=O)O[Na])O)S(=O)(=O)O[Na])S(=O)(=O)O[Na]
InChi [?]:
InChI=1/C16H10O10S3.3Na/c17-11-5-12(27(18,19)20)8-3-4-10-14(29(24,25)26)6-13(28(21,22)23)9-2-1-7(11)15(8)16(9)10;;;/h1-6,17H,(H,18,19,20)(H,21,22,23)(H,24,25,26);;;/q;3*+1/p-3
InChi Info:
AuxInfo=1/1/N:1,2,15,16,12,5,10,14,3,7,11,13,4,6,9,8,22,18,19,20,29,30,31,24,25,26,17,28,23;21;27;32/E:(18,19,20)(21,22,23)(24,25,26);;;/CRV:27.6,28.6,29.6;;;/rA:32nCCCCCCCCCCCCCCCCSOOONaOSOOONaSOOONa/rB:s1;d2;s3;d4;s5;d6;s3s7;d8;d1s9;s10;d11;s12;s9d13;s14;s7d15;s13;d17;d17;s17;s20;s11;s6;d23;d23;s23;s26;s4;d28;d28;s28;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H7Na3O10S3 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 0.0 |
Area: | 0.0 |
Solvation: | 0.0 |
Coulombic: | 0.0 |
Bond Count [?]
All: | 35 |
Single: | 21 |
Double: | 14 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 524.388 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 10 |
XLogP: | 2.03 |
LogP (Chemaxon): | 2.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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