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Chemical ID: 6672887
Chemical ID:
6672887
Name [?]:
4-chloro-3-nitro-benzenesulfinate
SMILES [?]:
c1cc(c(cc1S(=O)[O-])[N+](=O)[O-])Cl
InChi [?]:
InChI=1/C6H4ClNO4S/c7-5-2-1-4(13(11)12)3-6(5)8(9)10/h1-3H,(H,11,12)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,5,6,3,4,13,10,11,12,8,9,7/E:(9,10)(11,12)/CRV:8.5/rA:13cCCCCCCSOO-N+OO-Cl/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s4;d10;s10;s3;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C6H3ClNO4S- |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -31.8321 |
Area: | 354.903 |
Solvation: | -40.7047 |
Coulombic: | -3.75099 |
Bond Count [?]
All: | 13 |
Single: | 8 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 220.611 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 0.13 |
LogP (Chemaxon): | 1.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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