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Chemical ID: 4684143
Chemical ID:
4684143
Name [?]:
1-(2-chlorophenyl)sulfonylbenzotriazole
SMILES [?]:
c1ccc2c(c1)nnn2S(=O)(=O)c3ccccc3Cl
InChi [?]:
InChI=1/C12H8ClN3O2S/c13-9-5-1-4-8-12(9)19(17,18)16-11-7-3-2-6-10(11)14-15-16/h1-8H
InChi Info:
AuxInfo=1/0/N:16,1,2,15,17,6,3,14,18,5,4,13,19,7,8,9,11,12,10/E:(17,18)/CRV:19.6/rA:19nCCCCCCNNNSOOCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s9;d10;d10;s10;s13;d14;s15;d16;d13s17;s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H8ClN3O2S |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.40233 |
Area: | 422.934 |
Solvation: | -2.17103 |
Coulombic: | -9.1248 |
Bond Count [?]
All: | 21 |
Single: | 12 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 293.73 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.61 |
LogP (Chemaxon): | 3.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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