Chemical ID: 6710477

CC(C)C(C(=O)[O-])NS(=O)(=O)c1ccc(cc1)Br
Chemical ID:
6710477
Name [?]:
2-(4-bromophenyl)sulfonylamino-3-methyl-butanoate
SMILES [?]:
CC(C)C(C(=O)[O-])NS(=O)(=O)c1ccc(cc1)Br
InChi [?]:
InChI=1/C11H14BrNO4S/c1-7(2)10(11(14)15)13-18(16,17)9-5-3-8(12)4-6-9/h3-7,10,13H,1-2H3,(H,14,15)/p-1
InChi Info:
AuxInfo=1/1/N:1,3,14,16,13,17,2,15,12,4,5,18,8,6,7,10,11,9/E:(1,2)(3,4)(5,6)(14,15)(16,17)/CRV:18.6/rA:18cCCCCCOO-NSOOCCCCCCBr/rB:s1;s2;s2;s4;d5;s5;s4;s8;d9;d9;s9;s12;d13;s14;d15;d12s16;s15;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C11H13BrNO4S-
All Atoms:18
Heavy Atoms:18
Chiral Atoms:1
ZAP Information [?]
Total:-29.5249
Area:435.27
Solvation:-40.4067
Coulombic:-16.2131
Bond Count [?]
All:18
Single:12
Double:6
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:335.195
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:1.75
LogP (Chemaxon):2.67

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