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Chemical ID: 6709497
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
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Experimental Annotations
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Descriptor Annotations
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