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Chemical ID: 6710477
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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