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Chemical ID: 6422241
Chemical ID:
6422241
Name [?]:
3-ethoxy-2-phenylsulfonyloxy-benzaldehyde
SMILES [?]:
CCOc1cccc(c1OS(=O)(=O)c2ccccc2)C=O
InChi [?]:
InChI=1/C15H14O5S/c1-2-19-14-10-6-7-12(11-16)15(14)20-21(17,18)13-8-4-3-5-9-13/h3-11H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,17,16,18,6,7,15,19,5,20,8,14,4,9,21,12,13,3,10,11/E:(4,5)(8,9)(17,18)/CRV:21.6/rA:21nCCOCCCCCCOSOOCCCCCCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;d11;s11;s14;d15;s16;d17;d14s18;s8;d20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H14O5S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.32484 |
Area: | 433.143 |
Solvation: | -3.50372 |
Coulombic: | -25.2819 |
Bond Count [?]
All: | 22 |
Single: | 13 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 306.335 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.75 |
LogP (Chemaxon): | 3.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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