Chemical ID: 7125488

Cc1ccc(cc1S(=O)(=O)NCC2CCCO2)C(=O)[O-]
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

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Experimental Annotations

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Descriptor Annotations

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