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Chemical ID: 4075967
Chemical ID:
4075967
Name [?]:
methyl 2-[(2-bromophenyl)sulfonyl-(methoxycarbonylmethyl)amino]acetate
SMILES [?]:
COC(=O)CN(CC(=O)OC)S(=O)(=O)c1ccccc1Br
InChi [?]:
InChI=1/C12H14BrNO6S/c1-19-11(15)7-14(8-12(16)20-2)21(17,18)10-6-4-3-5-9(10)13/h3-6H,7-8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,11,18,17,19,16,5,7,20,15,3,8,21,6,4,9,13,14,2,10,12/E:(1,2)(7,8)(11,12)(15,16)(17,18)(19,20)/CRV:21.6/rA:21nCOCOCNCCOOCSOOCCCCCCBr/rB:s1;s2;d3;s3;s5;s6;s7;d8;s8;s10;s6;d12;d12;s12;s15;d16;s17;d18;d15s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H14BrNO6S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.86914 |
Area: | 476.684 |
Solvation: | -4.04797 |
Coulombic: | -44.7768 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 380.213 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 1.31 |
LogP (Chemaxon): | 1.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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