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Chemical ID: 7125488
Chemical ID:
7125488
Name [?]:
4-methyl-3-(tetrahydrofuran-2-ylmethylsulfamoyl)benzoate
SMILES [?]:
Cc1ccc(cc1S(=O)(=O)NCC2CCCO2)C(=O)[O-]
InChi [?]:
InChI=1/C13H17NO5S/c1-9-4-5-10(13(15)16)7-12(9)20(17,18)14-8-11-3-2-6-19-11/h4-5,7,11,14H,2-3,6,8H2,1H3,(H,15,16)/p-1
InChi Info:
AuxInfo=1/1/N:1,15,14,3,4,16,6,12,2,5,13,7,18,11,19,20,9,10,17,8/E:(15,16)(17,18)/CRV:20.6/rA:20cCCCCCCCSOONCCCCCOCOO-/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;d8;s8;s11;s12;s13;s14;s15;s13s16;s5;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H16NO5S- |
All Atoms: | 36 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -32.627 |
Area: | 476.997 |
Solvation: | -44.552 |
Coulombic: | -20.921 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 298.336 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 0.58 |
LogP (Chemaxon): | 1.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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