1-(2,4-difluorophenyl)-2-[[2-(4-methylsulfonylphenyl)-1,3-dioxolan-2-yl]methylsulfanyl]propan-1-one

C20H20F2O5S2 — CID 139706506

IUPAC1-(2,4-difluorophenyl)-2-[[2-(4-methylsulfonylphenyl)-1,3-dioxolan-2-yl]methylsulfanyl]propan-1-one
SMILESCC(SCC1(c2ccc(S(C)(=O)=O)cc2)OCCO1)C(=O)c1ccc(F)cc1F
InChIInChI=1S/C20H20F2O5S2/c1-13(19(23)17-8-5-15(21)11-18(17)22)28-12-20(26-9-10-27-20)14-3-6-16(7-4-14)29(2,24)25/h3-8,11,13H,9-10,12H2,1-2H3
InChIKeyRZELCCLCPJGOIJ-UHFFFAOYSA-N
MW442.51 g/mol
LogP3.57
Rot. Bonds7

About 1-(2,4-difluorophenyl)-2-[[2-(4-methylsulfonylphenyl)-1,3-dioxolan-2-yl]methylsulfanyl]propan-1-one

1-(2,4-difluorophenyl)-2-[[2-(4-methylsulfonylphenyl)-1,3-dioxolan-2-yl]methylsulfanyl]propan-1-one (PubChem CID 139706506) has the molecular formula C20H20F2O5S2 and a molecular weight of 442.51 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-2-[[2-(4-methylsulfonylphenyl)-1,3-dioxolan-2-yl]methylsulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-2-[[2-(4-methylsulfonylphenyl)-1,3-dioxolan-2-yl]methylsulfanyl]propan-1-one
PubChem CID139706506
Molecular FormulaC20H20F2O5S2
Molecular Weight442.51 g/mol
Exact Mass442.07
IUPAC Name1-(2,4-difluorophenyl)-2-[[2-(4-methylsulfonylphenyl)-1,3-dioxolan-2-yl]methylsulfanyl]propan-1-one
SMILESCC(SCC1(c2ccc(S(C)(=O)=O)cc2)OCCO1)C(=O)c1ccc(F)cc1F
InChIInChI=1S/C20H20F2O5S2/c1-13(19(23)17-8-5-15(21)11-18(17)22)28-12-20(26-9-10-27-20)14-3-6-16(7-4-14)29(2,24)25/h3-8,11,13H,9-10,12H2,1-2H3
InChIKeyRZELCCLCPJGOIJ-UHFFFAOYSA-N
XLogP3.57
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(2,4-difluorophenyl)-2-[[2-(4-methylsulfonylphenyl)-1,3-dioxolan-2-yl]methylsulfanyl]propan-1-one with MolForge

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Related Compounds

3-(4-Fluoro-phenyl)-5-isopropoxy-4-(4-methanesulfonyl-phenyl)-5-methyl-5H-furan-2-one
CID 21472742
3-(4-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-5-methoxy-5-methyl-5H-furan-2-one
CID 21472747
5-Ethoxy-3-(4-fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-5-methyl-5H-furan-2-one
CID 21472750
Benzoic acid, 4,4'-sulfonylbis-, 1,1'-dibutyl ester
CID 77592
3-(4-Fluorophenyl)-4-[4-(methylsulfonyl)phenyl]-5-(2,2,2-trifluoroethoxy)-5-methyl-2,5-dihydrofuran-2-one
CID 44272279
Methyl 4-[({3-[(4-methylphenyl)sulfonyl]propanoyl}oxy)methyl]benzoate
CID 1303299
Sulfonium, (2-(benzoyloxy)ethyl)methyl((tetrahydro-2-furanyl)methyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062272
(2-Fluorophenyl)methyl 4-methylsulfonylbenzoate
CID 2467717
[2-(3,4-Difluorophenyl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 7679752
3-(4-Fluorophenyl)-2-[4-(methanesulfonyl)phenyl]-4H-pyran-4-one
CID 44309749
5,5-Difluoro-5-tosylpentyl 4-methylbenzoate
CID 163297675
(E)-1-(4-fluorophenyl)-7-(phenylsulfonyl)hept-5-en-3-yl benzoate
CID 163359661

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-2-[[2-(4-methylsulfonylphenyl)-1,3-dioxolan-2-yl]methylsulfanyl]propan-1-one?
The IUPAC name of 1-(2,4-difluorophenyl)-2-[[2-(4-methylsulfonylphenyl)-1,3-dioxolan-2-yl]methylsulfanyl]propan-1-one (CID 139706506) is 1-(2,4-difluorophenyl)-2-[[2-(4-methylsulfonylphenyl)-1,3-dioxolan-2-yl]methylsulfanyl]propan-1-one.
What is the SMILES notation for 1-(2,4-difluorophenyl)-2-[[2-(4-methylsulfonylphenyl)-1,3-dioxolan-2-yl]methylsulfanyl]propan-1-one?
The canonical SMILES for 1-(2,4-difluorophenyl)-2-[[2-(4-methylsulfonylphenyl)-1,3-dioxolan-2-yl]methylsulfanyl]propan-1-one is CC(SCC1(c2ccc(S(C)(=O)=O)cc2)OCCO1)C(=O)c1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-2-[[2-(4-methylsulfonylphenyl)-1,3-dioxolan-2-yl]methylsulfanyl]propan-1-one?
The InChIKey is RZELCCLCPJGOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2O5S2/c1-13(19(23)17-8-5-15(21)11-18(17)22)28-12-20(26-9-10-27-20)14-3-6-16(7-4-14)29(2,24)25/h3-8,11,13H,9-10,12H2,1-2H3.
What are the key properties of 1-(2,4-difluorophenyl)-2-[[2-(4-methylsulfonylphenyl)-1,3-dioxolan-2-yl]methylsulfanyl]propan-1-one?
1-(2,4-difluorophenyl)-2-[[2-(4-methylsulfonylphenyl)-1,3-dioxolan-2-yl]methylsulfanyl]propan-1-one has a molecular weight of 442.51 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-2-[[2-(4-methylsulfonylphenyl)-1,3-dioxolan-2-yl]methylsulfanyl]propan-1-one is sourced from PubChem (CID 139706506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).