1-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-3-thiophen-2-ylpropan-1-one

C20H17FO3S2 — CID 3135162

IUPAC1-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-3-thiophen-2-ylpropan-1-one
SMILESCc1ccc(S(=O)(=O)C(CC(=O)c2ccc(F)cc2)c2cccs2)cc1
InChIInChI=1S/C20H17FO3S2/c1-14-4-10-17(11-5-14)26(23,24)20(19-3-2-12-25-19)13-18(22)15-6-8-16(21)9-7-15/h2-12,20H,13H2,1H3
InChIKeyCDJDTRCCCLFIFD-UHFFFAOYSA-N
MW388.49 g/mol
LogP4.98
Rot. Bonds6

About 1-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-3-thiophen-2-ylpropan-1-one

1-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-3-thiophen-2-ylpropan-1-one (PubChem CID 3135162) has the molecular formula C20H17FO3S2 and a molecular weight of 388.49 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-3-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-3-thiophen-2-ylpropan-1-one
PubChem CID3135162
Molecular FormulaC20H17FO3S2
Molecular Weight388.49 g/mol
Exact Mass388.06
IUPAC Name1-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-3-thiophen-2-ylpropan-1-one
SMILESCc1ccc(S(=O)(=O)C(CC(=O)c2ccc(F)cc2)c2cccs2)cc1
InChIInChI=1S/C20H17FO3S2/c1-14-4-10-17(11-5-14)26(23,24)20(19-3-2-12-25-19)13-18(22)15-6-8-16(21)9-7-15/h2-12,20H,13H2,1H3
InChIKeyCDJDTRCCCLFIFD-UHFFFAOYSA-N
XLogP4.98
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-3-thiophen-2-ylpropan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-3-thiophen-2-ylpropan-1-one (CID 3135162) is 1-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-3-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-3-thiophen-2-ylpropan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-3-thiophen-2-ylpropan-1-one is Cc1ccc(S(=O)(=O)C(CC(=O)c2ccc(F)cc2)c2cccs2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-3-thiophen-2-ylpropan-1-one?
The InChIKey is CDJDTRCCCLFIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FO3S2/c1-14-4-10-17(11-5-14)26(23,24)20(19-3-2-12-25-19)13-18(22)15-6-8-16(21)9-7-15/h2-12,20H,13H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-3-thiophen-2-ylpropan-1-one?
1-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-3-thiophen-2-ylpropan-1-one has a molecular weight of 388.49 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-3-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 3135162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).