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Chemical ID: 7381821
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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