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Chemical ID: 5180519
Chemical ID:
5180519
Name [?]:
methyl 2,4-dichloro-5-(1-piperidylsulfonyl)benzoate
SMILES [?]:
COC(=O)c1cc(c(cc1Cl)Cl)S(=O)(=O)N2CCCCC2
InChi [?]:
InChI=1/C13H15Cl2NO4S/c1-20-13(17)9-7-12(11(15)8-10(9)14)21(18,19)16-5-3-2-4-6-16/h7-8H,2-6H2,1H3
InChi Info:
AuxInfo=1/0/N:1,19,18,20,17,21,6,9,5,10,8,7,3,11,12,16,4,14,15,2,13/E:(3,4)(5,6)(18,19)/CRV:21.6/rA:21nCOCOCCCCCCClClSOONCCCCC/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s10;s8;s7;d13;d13;s13;s16;s17;s18;s19;s16s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H15Cl2NO4S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.3178 |
Area: | 494.017 |
Solvation: | -3.03263 |
Coulombic: | -25.8634 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 352.234 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.15 |
LogP (Chemaxon): | 2.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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