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Chemical ID: 3998127
Chemical ID:
3998127
Name [?]:
3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid
SMILES [?]:
c1cc(cc(c1)S(=O)(=O)NCC(F)(F)F)C(=O)O
InChi [?]:
InChI=1/C9H8F3NO4S/c10-9(11,12)5-13-18(16,17)7-3-1-2-6(4-7)8(14)15/h1-4,13H,5H2,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,2,6,4,11,3,5,16,12,13,14,15,10,17,18,8,9,7/E:(10,11,12)(14,15)(16,17)/CRV:18.6/rA:18nCCCCCCSOONCCFFFCOO/rB:s1;d2;s3;d4;d1s5;s5;d7;d7;s7;s10;s11;s12;s12;s12;s3;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H8F3NO4S |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.38109 |
Area: | 420.067 |
Solvation: | -4.12057 |
Coulombic: | -55.6833 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 283.225 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 1.91 |
LogP (Chemaxon): | 1.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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