Chemical ID: 6709497

CN(CC(=O)[O-])S(=O)(=O)c1ccc(cc1)Br
Chemical ID:
6709497
Name [?]:
2-[(4-bromophenyl)sulfonyl-methyl-amino]acetate
SMILES [?]:
CN(CC(=O)[O-])S(=O)(=O)c1ccc(cc1)Br
InChi [?]:
InChI=1/C9H10BrNO4S/c1-11(6-9(12)13)16(14,15)8-4-2-7(10)3-5-8/h2-5H,6H2,1H3,(H,12,13)/p-1
InChi Info:
AuxInfo=1/1/N:1,12,14,11,15,3,13,10,4,16,2,5,6,8,9,7/E:(2,3)(4,5)(12,13)(14,15)/CRV:16.6/rA:16cCNCCOO-SOOCCCCCCBr/rB:s1;s2;s3;d4;s4;s2;d7;d7;s7;s10;d11;s12;d13;d10s14;s13;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H9BrNO4S-
All Atoms:16
Heavy Atoms:16
Chiral Atoms:1
ZAP Information [?]
Total:-34.4931
Area:412.974
Solvation:-44.8174
Coulombic:-6.56015
Bond Count [?]
All:16
Single:10
Double:6
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:307.142
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:0.81
LogP (Chemaxon):1.51

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