Chemical ID: 5136293

Cc1ccc(cc1)S(=O)(=O)C2=CC(=O)c3ccccc3C2=O
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

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