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Chemical ID: 4235393
Chemical ID:
4235393
Name [?]:
1-(2,3,4-trimethylphenyl)sulfonylbenzotriazole
SMILES [?]:
Cc1ccc(c(c1C)C)S(=O)(=O)n2c3ccccc3nn2
InChi [?]:
InChI=1/C15H15N3O2S/c1-10-8-9-15(12(3)11(10)2)21(19,20)18-14-7-5-4-6-13(14)16-17-18/h4-9H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,8,9,17,16,18,15,3,4,2,7,6,19,14,5,20,21,13,11,12,10/E:(19,20)/CRV:21.6/rA:21nCCCCCCCCCSOONCCCCCCNN/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s5;d10;d10;s10;s13;s14;d15;s16;d17;d14s18;s19;s13d20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H15N3O2S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.64336 |
Area: | 454.873 |
Solvation: | -1.72846 |
Coulombic: | -9.19868 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 301.365 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.09 |
LogP (Chemaxon): | 4.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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