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Chemical ID: 5569839

c1cc(c(cc1S(=O)(=O)[O-])[N+](=O)[O-])N=Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)[O-]

Chemical ID:

5569839

Name [?]:

3-nitro-4-(2-nitro-4-sulfonato-phenyl)azo-benzenesulfonate

SMILES [?]:

c1cc(c(cc1S(=O)(=O)[O-])[N+](=O)[O-])N=Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)[O-]

InChi [?]:

InChI=1/C12H8N4O10S2/c17-15(18)11-5-7(27(21,22)23)1-3-9(11)13-14-10-4-2-8(28(24,25)26)6-12(10)16(19)20/h1-6H,(H,21,22,23)(H,24,25,26)/p-2

InChi Info:

AuxInfo=1/1/N:1,18,2,17,5,20,6,19,3,16,4,21,14,15,11,22,12,13,23,24,8,9,10,26,27,28,7,25/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)/gE:(1,2)/CRV:15.5,16.5,27.6,28.6/rA:28nCCCCCCSOOO-N+OO-NNCCCCCCN+OO-SOOO-/rB:s1;d2;s3;d4;d1s5;s6;d7;d7;s7;s4;d11;s11;s3;w14;s15;s16;d17;s18;d19;d16s20;s21;d22;s22;s19;d25;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₆N₄O₁₀S_2-2
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	-85.5469
Area:	567.339
Solvation:	-99.7304
Coulombic:	19.5732

Bond Count [?]

All:	29
Single:	16
Double:	13
Rotors:	6
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	430.329
H-Bond Donors:	0
H-Bond Acceptors:	14
XLogP:	0.73
LogP (Chemaxon):	1.86

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value