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Chemical ID: 5175042
Chemical ID:
5175042
Name [?]:
1-chloro-4-methoxysulfonyl-2-nitro-benzene
SMILES [?]:
COS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
InChi [?]:
InChI=1/C7H6ClNO5S/c1-14-15(12,13)5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3
InChi Info:
AuxInfo=1/0/N:1,7,8,11,6,9,10,15,12,13,14,4,5,2,3/E:(10,11)(12,13)/CRV:9.5,15.6/rA:15nCOSOOCCCCCCN+OO-Cl/rB:s1;s2;d3;d3;s3;s6;d7;s8;d9;d6s10;s10;d12;s12;s9;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H6ClNO5S |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 0.864535 |
Area: | 382.874 |
Solvation: | -8.70731 |
Coulombic: | -15.631 |
Bond Count [?]
All: | 15 |
Single: | 9 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 251.645 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 1.46 |
LogP (Chemaxon): | 2.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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