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Chemical ID: 6690847
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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