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Chemical ID: 3998092
Chemical ID:
3998092
Name [?]:
2-(2-bromophenyl)sulfonylaminoacetic acid
SMILES [?]:
c1ccc(c(c1)S(=O)(=O)NCC(=O)O)Br
InChi [?]:
InChI=1/C8H8BrNO4S/c9-6-3-1-2-4-7(6)15(13,14)10-5-8(11)12/h1-4,10H,5H2,(H,11,12)
InChi Info:
AuxInfo=1/1/N:2,1,3,6,11,4,5,12,15,10,13,14,8,9,7/E:(11,12)(13,14)/CRV:15.6/rA:15nCCCCCCSOONCCOOBr/rB:s1;d2;s3;d4;d1s5;s5;d7;d7;s7;s10;s11;d12;s12;s4;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H8BrNO4S |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.83487 |
Area: | 391.929 |
Solvation: | -2.96336 |
Coulombic: | -38.5164 |
Bond Count [?]
All: | 15 |
Single: | 9 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 294.123 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 1.05 |
LogP (Chemaxon): | 1.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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