7,9-dimethyl-3-[1-[4-(trifluoromethyl)phenyl]sulfinylpropan-2-yl]-3,4-dihydropyrano[4,3-b][1]benzofuran-1-one

C23H21F3O4S — CID 90196430

IUPAC7,9-dimethyl-3-[1-[4-(trifluoromethyl)phenyl]sulfinylpropan-2-yl]-3,4-dihydropyrano[4,3-b][1]benzofuran-1-one
SMILESCc1cc(C)c2c3c(oc2c1)CC(C(C)CS(=O)c1ccc(C(F)(F)F)cc1)OC3=O
InChIInChI=1S/C23H21F3O4S/c1-12-8-13(2)20-18(9-12)29-19-10-17(30-22(27)21(19)20)14(3)11-31(28)16-6-4-15(5-7-16)23(24,25)26/h4-9,14,17H,10-11H2,1-3H3
InChIKeyMLCRIGVCRLCKPA-UHFFFAOYSA-N
MW450.48 g/mol
LogP5.59
Rot. Bonds4

About 7,9-dimethyl-3-[1-[4-(trifluoromethyl)phenyl]sulfinylpropan-2-yl]-3,4-dihydropyrano[4,3-b][1]benzofuran-1-one

7,9-dimethyl-3-[1-[4-(trifluoromethyl)phenyl]sulfinylpropan-2-yl]-3,4-dihydropyrano[4,3-b][1]benzofuran-1-one (PubChem CID 90196430) has the molecular formula C23H21F3O4S and a molecular weight of 450.48 g/mol. Its IUPAC name is 7,9-dimethyl-3-[1-[4-(trifluoromethyl)phenyl]sulfinylpropan-2-yl]-3,4-dihydropyrano[4,3-b][1]benzofuran-1-one.

Molecular Properties

Compound Name7,9-dimethyl-3-[1-[4-(trifluoromethyl)phenyl]sulfinylpropan-2-yl]-3,4-dihydropyrano[4,3-b][1]benzofuran-1-one
PubChem CID90196430
Molecular FormulaC23H21F3O4S
Molecular Weight450.48 g/mol
Exact Mass450.11
IUPAC Name7,9-dimethyl-3-[1-[4-(trifluoromethyl)phenyl]sulfinylpropan-2-yl]-3,4-dihydropyrano[4,3-b][1]benzofuran-1-one
SMILESCc1cc(C)c2c3c(oc2c1)CC(C(C)CS(=O)c1ccc(C(F)(F)F)cc1)OC3=O
InChIInChI=1S/C23H21F3O4S/c1-12-8-13(2)20-18(9-12)29-19-10-17(30-22(27)21(19)20)14(3)11-31(28)16-6-4-15(5-7-16)23(24,25)26/h4-9,14,17H,10-11H2,1-3H3
InChIKeyMLCRIGVCRLCKPA-UHFFFAOYSA-N
XLogP5.59
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.48
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7,9-dimethyl-3-[1-[4-(trifluoromethyl)phenyl]sulfinylpropan-2-yl]-3,4-dihydropyrano[4,3-b][1]benzofuran-1-one?
The IUPAC name of 7,9-dimethyl-3-[1-[4-(trifluoromethyl)phenyl]sulfinylpropan-2-yl]-3,4-dihydropyrano[4,3-b][1]benzofuran-1-one (CID 90196430) is 7,9-dimethyl-3-[1-[4-(trifluoromethyl)phenyl]sulfinylpropan-2-yl]-3,4-dihydropyrano[4,3-b][1]benzofuran-1-one.
What is the SMILES notation for 7,9-dimethyl-3-[1-[4-(trifluoromethyl)phenyl]sulfinylpropan-2-yl]-3,4-dihydropyrano[4,3-b][1]benzofuran-1-one?
The canonical SMILES for 7,9-dimethyl-3-[1-[4-(trifluoromethyl)phenyl]sulfinylpropan-2-yl]-3,4-dihydropyrano[4,3-b][1]benzofuran-1-one is Cc1cc(C)c2c3c(oc2c1)CC(C(C)CS(=O)c1ccc(C(F)(F)F)cc1)OC3=O.
What is the InChIKey of 7,9-dimethyl-3-[1-[4-(trifluoromethyl)phenyl]sulfinylpropan-2-yl]-3,4-dihydropyrano[4,3-b][1]benzofuran-1-one?
The InChIKey is MLCRIGVCRLCKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3O4S/c1-12-8-13(2)20-18(9-12)29-19-10-17(30-22(27)21(19)20)14(3)11-31(28)16-6-4-15(5-7-16)23(24,25)26/h4-9,14,17H,10-11H2,1-3H3.
What are the key properties of 7,9-dimethyl-3-[1-[4-(trifluoromethyl)phenyl]sulfinylpropan-2-yl]-3,4-dihydropyrano[4,3-b][1]benzofuran-1-one?
7,9-dimethyl-3-[1-[4-(trifluoromethyl)phenyl]sulfinylpropan-2-yl]-3,4-dihydropyrano[4,3-b][1]benzofuran-1-one has a molecular weight of 450.48 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-dimethyl-3-[1-[4-(trifluoromethyl)phenyl]sulfinylpropan-2-yl]-3,4-dihydropyrano[4,3-b][1]benzofuran-1-one is sourced from PubChem (CID 90196430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).