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Chemical ID: 4682227

Chemical ID:

4682227

Name [?]:

methyl 3-hydroxy-2-(p-tolylsulfonylamino)propanoate

SMILES [?]:

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

InChi [?]:

InChI=1/C11H15NO5S/c1-8-3-5-9(6-4-8)18(15,16)12-10(7-13)11(14)17-2/h3-6,10,12-13H,7H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,18,3,7,4,6,13,2,5,12,15,11,14,16,9,10,17,8/E:(3,4)(5,6)(15,16)/CRV:18.6/rA:18cCCCCCCCSOONCCOCOOC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;d8;s8;s11;s12;s13;s12;d15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₅NO₅S
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	1

ZAP Information [?]

Total:	6.93048
Area:	444.693
Solvation:	-4.18685
Coulombic:	-47.7037

Bond Count [?]

All:	18
Single:	12
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	273.307
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	0.41
LogP (Chemaxon):	0.72

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value