5,5-bis(benzenesulfonyl)-5-fluoro-4-(4-fluorophenyl)pentan-2-one

C23H20F2O5S2 — CID 135068002

IUPAC5,5-bis(benzenesulfonyl)-5-fluoro-4-(4-fluorophenyl)pentan-2-one
SMILESCC(=O)CC(c1ccc(F)cc1)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H20F2O5S2/c1-17(26)16-22(18-12-14-19(24)15-13-18)23(25,31(27,28)20-8-4-2-5-9-20)32(29,30)21-10-6-3-7-11-21/h2-15,22H,16H2,1H3
InChIKeyFNTFLTHYRMETAR-UHFFFAOYSA-N
MW478.54 g/mol
LogP4.46
Rot. Bonds8

About 5,5-bis(benzenesulfonyl)-5-fluoro-4-(4-fluorophenyl)pentan-2-one

5,5-bis(benzenesulfonyl)-5-fluoro-4-(4-fluorophenyl)pentan-2-one (PubChem CID 135068002) has the molecular formula C23H20F2O5S2 and a molecular weight of 478.54 g/mol. Its IUPAC name is 5,5-bis(benzenesulfonyl)-5-fluoro-4-(4-fluorophenyl)pentan-2-one.

Molecular Properties

Compound Name5,5-bis(benzenesulfonyl)-5-fluoro-4-(4-fluorophenyl)pentan-2-one
PubChem CID135068002
Molecular FormulaC23H20F2O5S2
Molecular Weight478.54 g/mol
Exact Mass478.07
IUPAC Name5,5-bis(benzenesulfonyl)-5-fluoro-4-(4-fluorophenyl)pentan-2-one
SMILESCC(=O)CC(c1ccc(F)cc1)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H20F2O5S2/c1-17(26)16-22(18-12-14-19(24)15-13-18)23(25,31(27,28)20-8-4-2-5-9-20)32(29,30)21-10-6-3-7-11-21/h2-15,22H,16H2,1H3
InChIKeyFNTFLTHYRMETAR-UHFFFAOYSA-N
XLogP4.46
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,5-bis(benzenesulfonyl)-5-fluoro-4-(4-fluorophenyl)pentan-2-one?
The IUPAC name of 5,5-bis(benzenesulfonyl)-5-fluoro-4-(4-fluorophenyl)pentan-2-one (CID 135068002) is 5,5-bis(benzenesulfonyl)-5-fluoro-4-(4-fluorophenyl)pentan-2-one.
What is the SMILES notation for 5,5-bis(benzenesulfonyl)-5-fluoro-4-(4-fluorophenyl)pentan-2-one?
The canonical SMILES for 5,5-bis(benzenesulfonyl)-5-fluoro-4-(4-fluorophenyl)pentan-2-one is CC(=O)CC(c1ccc(F)cc1)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 5,5-bis(benzenesulfonyl)-5-fluoro-4-(4-fluorophenyl)pentan-2-one?
The InChIKey is FNTFLTHYRMETAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2O5S2/c1-17(26)16-22(18-12-14-19(24)15-13-18)23(25,31(27,28)20-8-4-2-5-9-20)32(29,30)21-10-6-3-7-11-21/h2-15,22H,16H2,1H3.
What are the key properties of 5,5-bis(benzenesulfonyl)-5-fluoro-4-(4-fluorophenyl)pentan-2-one?
5,5-bis(benzenesulfonyl)-5-fluoro-4-(4-fluorophenyl)pentan-2-one has a molecular weight of 478.54 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis(benzenesulfonyl)-5-fluoro-4-(4-fluorophenyl)pentan-2-one is sourced from PubChem (CID 135068002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).