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Chemical ID: 5573247
Chemical ID:
5573247
Name [?]:
1,3,5,7-tetrahydroxy-9,10-dioxo-4,8-bis-sulfanyl-anthracene-2,6-disulfonate
SMILES [?]:
c12c(c(c(c(c1O)S(=O)(=O)[O-])O)S)C(=O)c3c(c(c(c(c3O)S(=O)(=O)[O-])O)S)C2=O
InChi [?]:
InChI=1/C14H8O12S4/c15-5-1-3(11(27)9(19)13(7(1)17)29(21,22)23)6(16)2-4(5)12(28)10(20)14(8(2)18)30(24,25)26/h17-20,27-28H,(H,21,22,23)(H,24,25,26)/p-2
InChi Info:
AuxInfo=1/1/N:1,16,2,17,29,14,6,21,4,19,3,18,5,20,30,15,7,22,12,27,9,10,11,24,25,26,13,28,8,23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23,24,25,26)(27,28)(29,30)/gE:(1,2)/CRV:29.6,30.6/rA:30nCCCCCCOSOOO-OSCOCCCCCCOSOOO-OSCO/rB:s1;d2;s3;d4;d1s5;s6;s5;d8;d8;s8;s4;s3;s2;d14;s14;s16;d17;s18;d19;d16s20;s21;s20;d23;d23;s23;s19;s18;s1s17;d29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H6O12S4-2 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -84.9671 |
Area: | 570.891 |
Solvation: | -99.2393 |
Coulombic: | -25.6532 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 12 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 494.454 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 12 |
XLogP: | -0.25 |
LogP (Chemaxon): | 2.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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