ChemDB: Chemical Search
Download
Chemical ID: 3999333
Chemical ID:
3999333
Name [?]:
2-methyl-5-(tert-butylsulfamoyl)benzoic acid
SMILES [?]:
Cc1ccc(cc1C(=O)O)S(=O)(=O)NC(C)(C)C
InChi [?]:
InChI=1/C12H17NO4S/c1-8-5-6-9(7-10(8)11(14)15)18(16,17)13-12(2,3)4/h5-7,13H,1-4H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,16,17,18,3,4,6,2,5,7,8,15,14,9,10,12,13,11/E:(2,3,4)(14,15)(16,17)/CRV:18.6/rA:18nCCCCCCCCOOSOONCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s5;d11;d11;s11;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H17NO4S |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.18758 |
Area: | 425.535 |
Solvation: | -2.45079 |
Coulombic: | -39.6851 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 271.334 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.22 |
LogP (Chemaxon): | 1.74 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|