ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6129839

Chemical ID:

6129839

Name [?]:

methyl 2-(p-tolylsulfonylamino)propanoate

SMILES [?]:

Cc1ccc(cc1)S(=O)(=O)NC(C)C(=O)OC

InChi [?]:

InChI=1/C11H15NO4S/c1-8-4-6-10(7-5-8)17(14,15)12-9(2)11(13)16-3/h4-7,9,12H,1-3H3

InChi Info:

AuxInfo=1/0/N:1,13,17,3,7,4,6,2,12,5,14,11,15,9,10,16,8/E:(4,5)(6,7)(14,15)/CRV:17.6/rA:17cCCCCCCCSOONCCCOOC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;d8;s8;s11;s12;s12;d14;s14;s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₅NO₄S
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	1

ZAP Information [?]

Total:	8.02745
Area:	431.322
Solvation:	-2.7556
Coulombic:	-31.691

Bond Count [?]

All:	17
Single:	11
Double:	6
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	257.307
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	1.54
LogP (Chemaxon):	1.5

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