Chemical ID: 7971555

CC(C)(C)NS(=O)(=O)c1cc(ccc1F)C(=O)O
Chemical ID:
7971555
Name [?]:
4-fluoro-3-(tert-butylsulfamoyl)benzoic acid
SMILES [?]:
CC(C)(C)NS(=O)(=O)c1cc(ccc1F)C(=O)O
InChi [?]:
InChI=1/C11H14FNO4S/c1-11(2,3)13-18(16,17)9-6-7(10(14)15)4-5-8(9)12/h4-6,13H,1-3H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,3,4,12,13,10,11,14,9,16,2,15,5,17,18,7,8,6/E:(1,2,3)(14,15)(16,17)/CRV:18.6/rA:18nCCCCNSOOCCCCCCFCOO/rB:s1;s2;s2;s2;s5;d6;d6;s6;s9;d10;s11;d12;d9s13;s14;s11;d16;s16;/rC:1.1588,-2.5776,-.5339;0,-1.7974,-1.158;-.2253,-2.2795,-2.5924;-1.2704,-2.0276,-.337;.3227,-.3684,-1.1681;1.6281,.1796,-2.0273;1.5562,-.4649,-3.2917;1.6633,1.5851,-1.8213;3.0755,-.4549,-1.2482;3.8968,-1.3277,-1.929;5.044,-1.8299,-1.3101;5.3522,-1.4438,-.0031;4.524,-.5706,.668;3.3893,-.0708,.0466;2.581,.7854,.7091;5.927,-2.7652,-2.0339;5.6567,-3.0997,-3.1701;7.0329,-3.248,-1.4346;

Chemical Details

Atom Count
Formula:C11H14FNO4S
All Atoms:32
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:6.69812
Area:415.252
Solvation:-3.68317
Coulombic:-41.8945
Bond Count [?]
All:32
Single:26
Double:6
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:275.298
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:1.95
LogP (Chemaxon):1.42

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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