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Chemical ID: 4524584
Chemical ID:
4524584
Name [?]:
2-methyl-3,5-dinitro-benzenesulfonamide
SMILES [?]:
Cc1c(cc(cc1S(=O)(=O)N)[N+](=O)[O-])[N+](=O)[O-]
InChi [?]:
InChI=1/C7H7N3O6S/c1-4-6(10(13)14)2-5(9(11)12)3-7(4)17(8,15)16/h2-3H,1H3,(H2,8,15,16)
InChi Info:
AuxInfo=1/1/N:1,4,6,2,5,3,7,11,12,15,13,14,16,17,9,10,8/E:(11,12)(13,14)(15,16)/CRV:9.5,10.5,17.6/rA:17nCCCCCCCSOONN+OO-N+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;d8;s8;s5;d12;s12;s3;d15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H7N3O6S |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -4.63283 |
Area: | 400.15 |
Solvation: | -14.6366 |
Coulombic: | -29.7105 |
Bond Count [?]
All: | 17 |
Single: | 10 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 261.213 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 9 |
XLogP: | 0.24 |
LogP (Chemaxon): | 1.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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