Chemical ID: 3998127

c1cc(cc(c1)S(=O)(=O)NCC(F)(F)F)C(=O)O
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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