Chemical ID: 5573247

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
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue