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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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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value