Chemical ID: 4075967

COC(=O)CN(CC(=O)OC)S(=O)(=O)c1ccccc1Br
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

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