Chemical ID: 3997664

c1ccc(c(c1)C#N)S(=O)(=O)NCC(=O)O
Chemical ID:
3997664
Name [?]:
2-(2-cyanophenyl)sulfonylaminoacetic acid
SMILES [?]:
c1ccc(c(c1)C#N)S(=O)(=O)NCC(=O)O
InChi [?]:
InChI=1/C9H8N2O4S/c10-5-7-3-1-2-4-8(7)16(14,15)11-6-9(12)13/h1-4,11H,6H2,(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,7,13,5,4,14,8,12,15,16,10,11,9/E:(12,13)(14,15)/CRV:16.6/rA:16nCCCCCCCNSOONCCOO/rB:s1;d2;s3;d4;d1s5;s5;t7;s4;d9;d9;s9;s12;s13;d14;s14;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H8N2O4S
All Atoms:16
Heavy Atoms:16
Chiral Atoms:0
ZAP Information [?]
Total:6.54302
Area:387.236
Solvation:-3.13787
Coulombic:-41.3371
Bond Count [?]
All:16
Single:9
Double:6
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:240.237
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:-0.02
LogP (Chemaxon):0.28

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