ChemDB: Chemical Search
Download
Chemical ID: 7971546
Chemical ID:
7971546
Name [?]:
4-fluoro-3-(tetrahydrofuran-2-ylmethylsulfamoyl)benzoic acid
SMILES [?]:
c1cc(c(cc1C(=O)O)S(=O)(=O)NC[C@@H]2CCCO2)F
InChi [?]:
InChI=1/C12H14FNO5S/c13-10-4-3-8(12(15)16)6-11(10)20(17,18)14-7-9-2-1-5-19-9/h3-4,6,9,14H,1-2,5,7H2,(H,15,16)/t9-/m0/s1
InChi Info:
AuxInfo=1/1/N:17,16,1,2,18,5,14,6,15,3,4,7,20,13,8,9,11,12,19,10/E:(15,16)(17,18)/it:im/CRV:20.6/rA:20cCCCCCCCOOSOONCCCCCOF/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s4;d10;d10;s10;s13;s14;s15;s16;s17;s15s18;s3;/rC:-.0169,1.3926,.0097;1.1689,2.0954,.0022;2.3788,1.4186,-.013;2.4036,.0319,-.0207;1.2243,-.6809,-.0137;.0021,-.0041,.002;-1.2644,-.7621,.0096;-1.2453,-1.9768,.002;-2.4415,-.1069,.0248;3.9459,-.8199,-.04;4.7393,-.2048,.9656;3.6227,-2.2023,-.1016;4.6885,-.467,-1.4775;5.1089,.9062,-1.767;6.0784,.904,-2.9506;6.616,2.3312,-3.19;6.6476,2.4158,-4.7404;5.4116,1.5563,-5.1071;5.3927,.4946,-4.1397;3.538,2.1124,-.0208;
Chemical Details
Atom Count
Formula: | C12H14FNO5S |
All Atoms: | 34 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.94357 |
Area: | 467.683 |
Solvation: | -4.7485 |
Coulombic: | -49.7625 |
Bond Count [?]
All: | 35 |
Single: | 29 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 303.308 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 1.0 |
LogP (Chemaxon): | 0.81 |
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 |
---|