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Chemical ID: 3968432
Chemical ID:
3968432
Name [?]:
4-(4-methylsulfonylphenyl)-3-phenyl-5H-furan-2-one
SMILES [?]:
CS(=O)(=O)c1ccc(cc1)C2=C(C(=O)OC2)c3ccccc3
InChi [?]:
InChI=1/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,20,19,21,18,22,7,9,6,10,16,8,17,5,11,12,13,14,3,4,15,2/E:(3,4)(5,6)(7,8)(9,10)(19,20)/CRV:22.6/rA:22nCSOOCCCCCCCCCOOCCCCCCC/rB:s1;d2;d2;s2;s5;d6;s7;d8;d5s9;s8;d11;s12;d13;s13;s11s15;s12;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14O4S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.97643 |
Area: | 496.506 |
Solvation: | -4.43623 |
Coulombic: | -23.167 |
Bond Count [?]
All: | 24 |
Single: | 14 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 314.357 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.22 |
LogP (Chemaxon): | 1.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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