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Chemical ID: 4078178
Chemical ID:
4078178
Name [?]:
methyl 2-(3-bromophenyl)sulfonylamino-3-methyl-butanoate
SMILES [?]:
CC(C)C(C(=O)OC)NS(=O)(=O)c1cccc(c1)Br
InChi [?]:
InChI=1/C12H16BrNO4S/c1-8(2)11(12(15)18-3)14-19(16,17)10-6-4-5-9(13)7-10/h4-8,11,14H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,8,15,16,14,18,2,17,13,4,5,19,9,6,11,12,7,10/E:(1,2)(16,17)/CRV:19.6/rA:19cCCCCCOOCNSOOCCCCCCBr/rB:s1;s2;s2;s4;d5;s5;s7;s4;s9;d10;d10;s10;s13;d14;s15;d16;d13s17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H16BrNO4S |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.99098 |
Area: | 466.97 |
Solvation: | -2.68328 |
Coulombic: | -32.3262 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 350.23 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.55 |
LogP (Chemaxon): | 2.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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