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Chemical ID: 6796738
Chemical ID:
6796738
Name [?]:
4-fluoro-3-(pentylsulfamoyl)benzoate
SMILES [?]:
CCCCCNS(=O)(=O)c1cc(ccc1F)C(=O)[O-]
InChi [?]:
InChI=1/C12H16FNO4S/c1-2-3-4-7-14-19(17,18)11-8-9(12(15)16)5-6-10(11)13/h5-6,8,14H,2-4,7H2,1H3,(H,15,16)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,3,4,13,14,5,11,12,15,10,17,16,6,18,19,8,9,7/E:(15,16)(17,18)/CRV:19.6/rA:19nCCCCCNSOOCCCCCCFCOO-/rB:s1;s2;s3;s4;s5;s6;d7;d7;s7;s10;d11;s12;d13;d10s14;s15;s12;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H15FNO4S- |
All Atoms: | 34 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -29.8251 |
Area: | 473.255 |
Solvation: | -41.6565 |
Coulombic: | -19.5811 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 288.316 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.09 |
LogP (Chemaxon): | 2.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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