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Chemical ID: 7258762
Chemical ID:
7258762
Name [?]:
(3,3-dimethyl-2-oxo-butyl) 4-(methyl-phenyl-sulfamoyl)benzoate
SMILES [?]:
CC(C)(C)C(=O)COC(=O)c1ccc(cc1)S(=O)(=O)N(C)c2ccccc2
InChi [?]:
InChI=1/C20H23NO5S/c1-20(2,3)18(22)14-26-19(23)15-10-12-17(13-11-15)27(24,25)21(4)16-8-6-5-7-9-16/h5-13H,14H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,4,21,25,24,26,23,27,12,16,13,15,7,11,22,14,5,9,2,20,6,10,18,19,8,17/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)(24,25)/CRV:27.6/rA:27cCCCCCOCOCOCCCCCCSOONCCCCCCC/rB:s1;s2;s2;s2;d5;s5;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s14;d17;d17;s17;s20;s20;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H23NO5S |
All Atoms: | 50 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.0725 |
Area: | 613.728 |
Solvation: | -4.27071 |
Coulombic: | -35.9983 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 389.466 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.61 |
LogP (Chemaxon): | 4.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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