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Chemical ID: 3995993
Chemical ID:
3995993
Name [?]:
1-(2-chlorophenyl)sulfonylpiperidine-4-carboxylic acid
SMILES [?]:
c1ccc(c(c1)S(=O)(=O)N2CCC(CC2)C(=O)O)Cl
InChi [?]:
InChI=1/C12H14ClNO4S/c13-10-3-1-2-4-11(10)19(17,18)14-7-5-9(6-8-14)12(15)16/h1-4,9H,5-8H2,(H,15,16)
InChi Info:
AuxInfo=1/1/N:2,1,3,6,12,14,11,15,13,4,5,16,19,10,17,18,8,9,7/E:(5,6)(7,8)(15,16)(17,18)/CRV:19.6/rA:19nCCCCCCSOONCCCCCCOOCl/rB:s1;d2;s3;d4;d1s5;s5;d7;d7;s7;s10;s11;s12;s13;s10s14;s13;d16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H14ClNO4S |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.08114 |
Area: | 444.001 |
Solvation: | -3.01888 |
Coulombic: | -33.8852 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 303.763 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.65 |
LogP (Chemaxon): | 1.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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