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Chemical ID: 5600572
Chemical ID:
5600572
Name [?]:
cyclododecyl 4-(dimethylsulfamoyl)benzoate
SMILES [?]:
CN(C)S(=O)(=O)c1ccc(cc1)C(=O)OC2CCCCCCCCCCC2
InChi [?]:
InChI=1/C21H33NO4S/c1-22(2)27(24,25)20-16-14-18(15-17-20)21(23)26-19-12-10-8-6-4-3-5-7-9-11-13-19/h14-17,19H,3-13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,22,21,23,20,24,19,25,18,26,17,27,9,11,8,12,10,16,7,13,2,14,5,6,15,4/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(24,25)/CRV:27.6/rA:27nCNCSOOCCCCCCCOOCCCCCCCCCCCC/rB:s1;s2;s2;d4;d4;s4;s7;d8;s9;d10;d7s11;s10;d13;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s16s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H33NO4S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9956 |
Area: | 580.55 |
Solvation: | -2.51817 |
Coulombic: | -29.7063 |
Bond Count [?]
All: | 28 |
Single: | 22 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 395.557 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 6.29 |
LogP (Chemaxon): | 4.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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