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Chemical ID: 5136293
Chemical ID:
5136293
Name [?]:
2-(p-tolylsulfonyl)naphthalene-1,4-dione
SMILES [?]:
Cc1ccc(cc1)S(=O)(=O)C2=CC(=O)c3ccccc3C2=O
InChi [?]:
InChI=1/C17H12O4S/c1-11-6-8-12(9-7-11)22(20,21)16-10-15(18)13-4-2-3-5-14(13)17(16)19/h2-10H,1H3
InChi Info:
AuxInfo=1/0/N:1,17,18,16,19,3,7,4,6,12,2,5,15,20,13,11,21,14,22,9,10,8/E:(6,7)(8,9)(20,21)/CRV:22.6/rA:22nCCCCCCCSOOCCCOCCCCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;d8;s8;d11;s12;d13;s13;s15;d16;s17;d18;d15s19;s11s20;d21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H12O4S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.55086 |
Area: | 476.015 |
Solvation: | -3.34952 |
Coulombic: | -21.3842 |
Bond Count [?]
All: | 24 |
Single: | 13 |
Double: | 11 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 312.341 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.77 |
LogP (Chemaxon): | 2.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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