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Chemical ID: 6910342

Chemical ID:

6910342

Name [?]:

8-(4-chlorophenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane

SMILES [?]:

c1cc(ccc1S(=O)(=O)N2CCC3(CC2)OCCO3)Cl

InChi [?]:

InChI=1/C13H16ClNO4S/c14-11-1-3-12(4-2-11)20(16,17)15-7-5-13(6-8-15)18-9-10-19-13/h1-4H,5-10H2

InChi Info:

AuxInfo=1/0/N:2,4,1,5,12,14,11,15,17,18,3,6,13,20,10,8,9,16,19,7/E:(1,2)(3,4)(5,6)(7,8)(9,10)(16,17)(18,19)/CRV:20.6/rA:20nCCCCCCSOONCCCCCOCCOCl/rB:s1;d2;s3;d4;d1s5;s6;d7;d7;s7;s10;s11;s12;s13;s10s14;s13;s16;s17;s13s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₆ClNO₄S
All Atoms:	36
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	8.3648
Area:	476.236
Solvation:	-3.54109
Coulombic:	-24.9246

Bond Count [?]

All:	22
Single:	17
Double:	5
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	317.789
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	1.82
LogP (Chemaxon):	2.41

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value