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Chemical ID: 7971555
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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