ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4430717

Chemical ID:

4430717

Name [?]:

2,6-dimethyl-4-(2,3,4-trimethylphenyl)sulfonyl-morpholine

SMILES [?]:

Cc1ccc(c(c1C)C)S(=O)(=O)N2CC(OC(C2)C)C

InChi [?]:

InChI=1/C15H23NO3S/c1-10-6-7-15(14(5)13(10)4)20(17,18)16-8-11(2)19-12(3)9-16/h6-7,11-12H,8-9H2,1-5H3

InChi Info:

AuxInfo=1/0/N:1,19,20,8,9,3,4,18,14,2,17,15,7,6,5,13,11,12,16,10/E:(2,3)(8,9)(11,12)(17,18)/CRV:20.6/rA:20cCCCCCCCCCSOONCCOCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s5;d10;d10;s10;s13;s14;s15;s16;s13s17;s17;s15;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₂₃NO₃S
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	2

ZAP Information [?]

Total:	9.05618
Area:	468.285
Solvation:	-2.65094
Coulombic:	-16.6011

Bond Count [?]

All:	21
Single:	16
Double:	5
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	297.414
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	2.73
LogP (Chemaxon):	3.06

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value