1-(2,4-difluorophenyl)-2-[1-(4-methylsulfonylphenyl)-1-triethylsilyloxypropan-2-yl]sulfanylpropan-1-one

C25H34F2O4S2Si — CID 139706516

IUPAC1-(2,4-difluorophenyl)-2-[1-(4-methylsulfonylphenyl)-1-triethylsilyloxypropan-2-yl]sulfanylpropan-1-one
SMILESCC[Si](CC)(CC)OC(c1ccc(S(C)(=O)=O)cc1)C(C)SC(C)C(=O)c1ccc(F)cc1F
InChIInChI=1S/C25H34F2O4S2Si/c1-7-34(8-2,9-3)31-25(19-10-13-21(14-11-19)33(6,29)30)18(5)32-17(4)24(28)22-15-12-20(26)16-23(22)27/h10-18,25H,7-9H2,1-6H3
InChIKeyHCZUJNWHKANUPA-UHFFFAOYSA-N
MW528.76 g/mol
LogP6.82
Rot. Bonds12

About 1-(2,4-difluorophenyl)-2-[1-(4-methylsulfonylphenyl)-1-triethylsilyloxypropan-2-yl]sulfanylpropan-1-one

1-(2,4-difluorophenyl)-2-[1-(4-methylsulfonylphenyl)-1-triethylsilyloxypropan-2-yl]sulfanylpropan-1-one (PubChem CID 139706516) has the molecular formula C25H34F2O4S2Si and a molecular weight of 528.76 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-2-[1-(4-methylsulfonylphenyl)-1-triethylsilyloxypropan-2-yl]sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-2-[1-(4-methylsulfonylphenyl)-1-triethylsilyloxypropan-2-yl]sulfanylpropan-1-one
PubChem CID139706516
Molecular FormulaC25H34F2O4S2Si
Molecular Weight528.76 g/mol
Exact Mass528.16
IUPAC Name1-(2,4-difluorophenyl)-2-[1-(4-methylsulfonylphenyl)-1-triethylsilyloxypropan-2-yl]sulfanylpropan-1-one
SMILESCC[Si](CC)(CC)OC(c1ccc(S(C)(=O)=O)cc1)C(C)SC(C)C(=O)c1ccc(F)cc1F
InChIInChI=1S/C25H34F2O4S2Si/c1-7-34(8-2,9-3)31-25(19-10-13-21(14-11-19)33(6,29)30)18(5)32-17(4)24(28)22-15-12-20(26)16-23(22)27/h10-18,25H,7-9H2,1-6H3
InChIKeyHCZUJNWHKANUPA-UHFFFAOYSA-N
XLogP6.82
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.76
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-2-[1-(4-methylsulfonylphenyl)-1-triethylsilyloxypropan-2-yl]sulfanylpropan-1-one?
The IUPAC name of 1-(2,4-difluorophenyl)-2-[1-(4-methylsulfonylphenyl)-1-triethylsilyloxypropan-2-yl]sulfanylpropan-1-one (CID 139706516) is 1-(2,4-difluorophenyl)-2-[1-(4-methylsulfonylphenyl)-1-triethylsilyloxypropan-2-yl]sulfanylpropan-1-one.
What is the SMILES notation for 1-(2,4-difluorophenyl)-2-[1-(4-methylsulfonylphenyl)-1-triethylsilyloxypropan-2-yl]sulfanylpropan-1-one?
The canonical SMILES for 1-(2,4-difluorophenyl)-2-[1-(4-methylsulfonylphenyl)-1-triethylsilyloxypropan-2-yl]sulfanylpropan-1-one is CC[Si](CC)(CC)OC(c1ccc(S(C)(=O)=O)cc1)C(C)SC(C)C(=O)c1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-2-[1-(4-methylsulfonylphenyl)-1-triethylsilyloxypropan-2-yl]sulfanylpropan-1-one?
The InChIKey is HCZUJNWHKANUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F2O4S2Si/c1-7-34(8-2,9-3)31-25(19-10-13-21(14-11-19)33(6,29)30)18(5)32-17(4)24(28)22-15-12-20(26)16-23(22)27/h10-18,25H,7-9H2,1-6H3.
What are the key properties of 1-(2,4-difluorophenyl)-2-[1-(4-methylsulfonylphenyl)-1-triethylsilyloxypropan-2-yl]sulfanylpropan-1-one?
1-(2,4-difluorophenyl)-2-[1-(4-methylsulfonylphenyl)-1-triethylsilyloxypropan-2-yl]sulfanylpropan-1-one has a molecular weight of 528.76 g/mol, XLogP of 6.82, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-2-[1-(4-methylsulfonylphenyl)-1-triethylsilyloxypropan-2-yl]sulfanylpropan-1-one is sourced from PubChem (CID 139706516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).