Chemical ID: 6690847

c1cc2c(cc(c3c2c4c1c(cc(c4cc3)S(=O)(=O)[O-])N=C=S)S(=O)(=O)[O-])S(=O)(=O)[O-]
Chemical ID:
6690847
Name [?]:
8-isothiocyanatopyrene-1,3,6-trisulfonate
SMILES [?]:
c1cc2c(cc(c3c2c4c1c(cc(c4cc3)S(=O)(=O)[O-])N=C=S)S(=O)(=O)[O-])S(=O)(=O)[O-]
InChi [?]:
InChI=1/C17H9NO9S4/c19-29(20,21)13-5-12(18-7-28)8-1-2-10-14(30(22,23)24)6-15(31(25,26)27)11-4-3-9(13)16(8)17(10)11/h1-6H,(H,19,20,21)(H,22,23,24)(H,25,26,27)/p-3
InChi Info:
AuxInfo=1/1/N:1,2,15,16,12,5,22,10,14,3,7,11,13,4,6,9,8,21,18,19,20,29,30,31,25,26,27,23,17,28,24/E:(19,20,21)(22,23,24)(25,26,27)/CRV:29.6,30.6,31.6/rA:31nCCCCCCCCCCCCCCCCSOOO-NCSSOOO-SOOO-/rB:s1;d2;s3;d4;s5;d6;s3s7;d8;d1s9;s10;d11;s12;s9d13;s14;s7d15;s13;d17;d17;s17;s11;d21;d22;s6;d24;d24;s24;s4;d28;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H6NO9S4-3
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:-156.046
Area:609.092
Solvation:-171.273
Coulombic:101.24
Bond Count [?]
All:34
Single:18
Double:16
Rotors:4
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:496.495
H-Bond Donors:0
H-Bond Acceptors:10
XLogP:1.89
LogP (Chemaxon):2.02

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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