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Chemical ID: 6710677
Chemical ID:
6710677
Name [?]:
1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
SMILES [?]:
c1cc(ccc1S(=O)(=O)N2CCC(CC2)C(=O)[O-])Cl
InChi [?]:
InChI=1/C12H14ClNO4S/c13-10-1-3-11(4-2-10)19(17,18)14-7-5-9(6-8-14)12(15)16/h1-4,9H,5-8H2,(H,15,16)/p-1
InChi Info:
AuxInfo=1/1/N:2,4,1,5,12,14,11,15,13,3,6,16,19,10,17,18,8,9,7/E:(1,2)(3,4)(5,6)(7,8)(15,16)(17,18)/CRV:19.6/rA:19nCCCCCCSOONCCCCCCOO-Cl/rB:s1;d2;s3;d4;d1s5;s6;d7;d7;s7;s10;s11;s12;s13;s10s14;s13;d16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H13ClNO4S- |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -32.0951 |
Area: | 468.094 |
Solvation: | -43.7974 |
Coulombic: | -6.35542 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 302.755 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 1.17 |
LogP (Chemaxon): | 1.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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