Chemical ID: 4078178

CC(C)C(C(=O)OC)NS(=O)(=O)c1cccc(c1)Br
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

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Descriptor Annotations

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