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Chemical ID: 6693841
Chemical ID:
6693841
Name [?]:
7-ethyl-2-methyl-4-sulfooxy-undecane
SMILES [?]:
CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)O
InChi [?]:
InChI=1/C14H30O4S/c1-5-7-8-13(6-2)9-10-14(11-12(3)4)18-19(15,16)17/h12-14H,5-11H2,1-4H3,(H,15,16,17)
InChi Info:
AuxInfo=1/1/N:1,7,13,14,2,6,3,4,8,9,11,12,5,10,17,18,19,15,16/E:(3,4)(15,16,17)/CRV:19.6/rA:19cCCCCCCCCCCCCCCOSOOO/rB:s1;s2;s3;s4;s5;s6;s5;s8;s9;s10;s11;s12;s12;s10;s15;d16;d16;s16;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H30O4S |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.1161 |
Area: | 513.696 |
Solvation: | -1.72625 |
Coulombic: | -22.9967 |
Bond Count [?]
All: | 18 |
Single: | 16 |
Double: | 2 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 294.452 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.22 |
LogP (Chemaxon): | 4.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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