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Chemical ID: 6141136
Chemical ID:
6141136
Name [?]:
5-[bis(2-hydroxyethyl)sulfamoyl]-2-methyl-benzoic acid
SMILES [?]:
Cc1ccc(cc1C(=O)O)S(=O)(=O)N(CCO)CCO
InChi [?]:
InChI=1/C12H17NO6S/c1-9-2-3-10(8-11(9)12(16)17)20(18,19)13(4-6-14)5-7-15/h2-3,8,14-15H,4-7H2,1H3,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,3,4,15,18,16,19,6,2,5,7,8,14,17,20,9,10,12,13,11/E:(4,5)(6,7)(14,15)(16,17)(18,19)/CRV:20.6/rA:20nCCCCCCCCOOSOONCCOCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s5;d11;d11;s11;s14;s15;s16;s14;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H17NO6S |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.89049 |
Area: | 465.398 |
Solvation: | -4.74447 |
Coulombic: | -67.3961 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 303.333 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | -0.26 |
LogP (Chemaxon): | 0.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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