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Chemical ID: 6660542
Chemical ID:
6660542
Name [?]:
(methylsulfonyl-phenylsulfonyl-methyl)sulfonylbenzene
SMILES [?]:
CS(=O)(=O)C(S(=O)(=O)c1ccccc1)S(=O)(=O)c2ccccc2
InChi [?]:
InChI=1/C14H14O6S3/c1-21(15,16)14(22(17,18)12-8-4-2-5-9-12)23(19,20)13-10-6-3-7-11-13/h2-11,14H,1H3
InChi Info:
AuxInfo=1/0/N:1,12,21,11,13,20,22,10,14,19,23,9,18,5,3,4,7,8,16,17,2,6,15/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(15,16)(17,18,19,20)(22,23)/CRV:21.6,22.6,23.6/rA:23nCSOOCSOOCCCCCCSOOCCCCCC/rB:s1;d2;d2;s2;s5;d6;d6;s6;s9;d10;s11;d12;d9s13;s5;d15;d15;s15;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H14O6S3 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.03582 |
Area: | 479.753 |
Solvation: | -3.95801 |
Coulombic: | -13.9627 |
Bond Count [?]
All: | 24 |
Single: | 12 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 374.455 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 1.72 |
LogP (Chemaxon): | 2.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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