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Chemical ID: 6719215
Chemical ID:
6719215
Name [?]:
4-benzylsulfonylbenzoate
SMILES [?]:
c1ccc(cc1)CS(=O)(=O)c2ccc(cc2)C(=O)[O-]
InChi [?]:
InChI=1/C14H12O4S/c15-14(16)12-6-8-13(9-7-12)19(17,18)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,15,16)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,13,15,12,16,7,4,14,11,17,18,19,9,10,8/E:(2,3)(4,5)(6,7)(8,9)(15,16)(17,18)/CRV:19.6/rA:19nCCCCCCCSOOCCCCCCCOO-/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;d8;s8;s11;d12;s13;d14;d11s15;s14;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H11O4S- |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -31.8737 |
Area: | 456.293 |
Solvation: | -43.281 |
Coulombic: | -6.70272 |
Bond Count [?]
All: | 20 |
Single: | 11 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 275.301 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.12 |
LogP (Chemaxon): | 2.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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