Chemical ID: 6662003

CN(C)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)O
Chemical ID:
6662003
Name [?]:
4-dimethylamino-3-nitro-benzenesulfonic acid
SMILES [?]:
CN(C)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)O
InChi [?]:
InChI=1/C8H10N2O5S/c1-9(2)7-4-3-6(16(13,14)15)5-8(7)10(11)12/h3-5H,1-2H3,(H,13,14,15)
InChi Info:
AuxInfo=1/1/N:1,3,6,5,8,7,4,9,2,10,11,12,14,15,16,13/E:(1,2)(11,12)(13,14,15)/CRV:10.5,16.6/rA:16nCNCCCCCCCN+OO-SOOO/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s9;d10;s10;s7;d13;d13;s13;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C8H10N2O5S
All Atoms:16
Heavy Atoms:16
Chiral Atoms:0
ZAP Information [?]
Total:0.670141
Area:392.654
Solvation:-9.14622
Coulombic:-30.1954
Bond Count [?]
All:16
Single:10
Double:6
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:246.241
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:0.53
LogP (Chemaxon):1.07

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