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Chemical ID: 6832788
Chemical ID:
6832788
Name [?]:
4-methyl-2-(2-nitrophenyl)sulfonylamino-pentanoate
SMILES [?]:
CC(C)CC(C(=O)[O-])NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChi [?]:
InChI=1/C12H16N2O6S/c1-8(2)7-9(12(15)16)13-21(19,20)11-6-4-3-5-10(11)14(17)18/h3-6,8-9,13H,7H2,1-2H3,(H,15,16)/p-1
InChi Info:
AuxInfo=1/1/N:1,3,16,15,17,14,4,2,5,18,13,6,9,19,7,8,20,21,11,12,10/E:(1,2)(15,16)(17,18)(19,20)/CRV:14.5,21.6/rA:21cCCCCCCOO-NSOOCCCCCCN+OO-/rB:s1;s2;s2;s4;s5;d6;s6;s5;s9;d10;d10;s10;s13;d14;s15;d16;d13s17;s18;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H15N2O6S- |
All Atoms: | 36 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -34.9748 |
Area: | 452.505 |
Solvation: | -46.2874 |
Coulombic: | -24.8776 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 315.323 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 1.5 |
LogP (Chemaxon): | 2.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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