Chemical ID: 6672887

c1cc(c(cc1S(=O)[O-])[N+](=O)[O-])Cl
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue