Chemical ID: 7381821

CS(=O)(=O)Oc1ccc2c(c1)OC(=Cc3ccc4c(c3)OCO4)C2=O
Chemical ID:
7381821
Name [?]:
2-(benzo[1,3]dioxol-5-ylmethylene)-6-methylsulfonyloxy-benzofuran-3-one
SMILES [?]:
CS(=O)(=O)Oc1ccc2c(c1)OC(=Cc3ccc4c(c3)OCO4)C2=O
InChi [?]:
InChI=1/C17H12O7S/c1-25(19,20)24-11-3-4-12-14(8-11)23-16(17(12)18)7-10-2-5-13-15(6-10)22-9-21-13/h2-8H,9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,16,7,8,17,20,14,11,22,15,6,9,18,10,19,13,24,25,3,4,23,21,12,5,2/E:(19,20)/CRV:25.6/rA:25nCSOOOCCCCCCOCCCCCCCCOCOCO/rB:s1;d2;d2;s2;s5;s6;d7;s8;d9;d6s10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s19;s21;s18s22;s9s13;d24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H12O7S
All Atoms:37
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:7.42782
Area:525.402
Solvation:-5.70723
Coulombic:-38.1916
Bond Count [?]
All:28
Single:18
Double:10
Rotors:3
Chiral:1
Rigid Segments:3
Chemical Properties
Molecular Weight:360.339
H-Bond Donors:0
H-Bond Acceptors:7
XLogP:2.9
LogP (Chemaxon):2.17

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Descriptor Annotations

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