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Chemical ID: 4040660
Chemical ID:
4040660
Name [?]:
8-(4-propylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
SMILES [?]:
CCCc1ccc(cc1)S(=O)(=O)N2CCC3(CC2)OCCO3
InChi [?]:
InChI=1/C16H23NO4S/c1-2-3-14-4-6-15(7-5-14)22(18,19)17-10-8-16(9-11-17)20-12-13-21-16/h4-7H,2-3,8-13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,5,9,6,8,15,17,14,18,20,21,4,7,16,13,11,12,19,22,10/E:(4,5)(6,7)(8,9)(10,11)(12,13)(18,19)(20,21)/CRV:22.6/rA:22nCCCCCCCCCSOONCCCCCOCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;d10;s10;s13;s14;s15;s16;s13s17;s16;s19;s20;s16s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H23NO4S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.36976 |
Area: | 512.875 |
Solvation: | -3.45211 |
Coulombic: | -25.6173 |
Bond Count [?]
All: | 24 |
Single: | 19 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 325.424 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.66 |
LogP (Chemaxon): | 3.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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