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Chemical ID: 7118852
Chemical ID:
7118852
Name [?]:
4-(1-piperidylsulfonyl)benzoate
SMILES [?]:
c1cc(ccc1C(=O)[O-])S(=O)(=O)N2CCCCC2
InChi [?]:
InChI=1/C12H15NO4S/c14-12(15)10-4-6-11(7-5-10)18(16,17)13-8-2-1-3-9-13/h4-7H,1-3,8-9H2,(H,14,15)/p-1
InChi Info:
AuxInfo=1/1/N:16,15,17,1,5,2,4,14,18,6,3,7,13,8,9,11,12,10/E:(2,3)(4,5)(6,7)(8,9)(14,15)(16,17)/CRV:18.6/rA:18nCCCCCCCOO-SOONCCCCC/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s3;d10;d10;s10;s13;s14;s15;s16;s13s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H14NO4S- |
All Atoms: | 32 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -31.6978 |
Area: | 432.933 |
Solvation: | -42.5212 |
Coulombic: | -9.4938 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 268.31 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 1.11 |
LogP (Chemaxon): | 1.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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