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Chemical ID: 7007111
Chemical ID:
7007111
Name [?]:
2-(2-hydroxyethyl-(p-tolylsulfonyl)amino)acetic acid
SMILES [?]:
Cc1ccc(cc1)S(=O)(=O)N(CCO)CC(=O)O
InChi [?]:
InChI=1/C11H15NO5S/c1-9-2-4-10(5-3-9)18(16,17)12(6-7-13)8-11(14)15/h2-5,13H,6-8H2,1H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,3,7,4,6,12,13,15,2,5,16,11,14,17,18,9,10,8/E:(2,3)(4,5)(14,15)(16,17)/CRV:18.6/rA:18cCCCCCCCSOONCCOCCOO/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;d8;s8;s11;s12;s13;s11;s15;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H15NO5S |
All Atoms: | 33 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.27059 |
Area: | 429.511 |
Solvation: | -3.46719 |
Coulombic: | -51.3389 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 273.307 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 0.22 |
LogP (Chemaxon): | 0.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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