5,5-bis(benzenesulfonyl)-5-fluoro-4-phenylpentan-2-one

C23H21FO5S2 — CID 135070336

IUPAC5,5-bis(benzenesulfonyl)-5-fluoro-4-phenylpentan-2-one
SMILESCC(=O)CC(c1ccccc1)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H21FO5S2/c1-18(25)17-22(19-11-5-2-6-12-19)23(24,30(26,27)20-13-7-3-8-14-20)31(28,29)21-15-9-4-10-16-21/h2-16,22H,17H2,1H3
InChIKeySOITXGRGTNURFT-UHFFFAOYSA-N
MW460.55 g/mol
LogP4.32
Rot. Bonds8

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

5,5-bis(benzenesulfonyl)-5-fluoro-4-phenylpentan-2-one (PubChem CID 135070336) has the molecular formula C23H21FO5S2 and a molecular weight of 460.55 g/mol. Its IUPAC name is 5,5-bis(benzenesulfonyl)-5-fluoro-4-phenylpentan-2-one.

Molecular Properties

Compound Name5,5-bis(benzenesulfonyl)-5-fluoro-4-phenylpentan-2-one
PubChem CID135070336
Molecular FormulaC23H21FO5S2
Molecular Weight460.55 g/mol
Exact Mass460.08
IUPAC Name5,5-bis(benzenesulfonyl)-5-fluoro-4-phenylpentan-2-one
SMILESCC(=O)CC(c1ccccc1)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H21FO5S2/c1-18(25)17-22(19-11-5-2-6-12-19)23(24,30(26,27)20-13-7-3-8-14-20)31(28,29)21-15-9-4-10-16-21/h2-16,22H,17H2,1H3
InChIKeySOITXGRGTNURFT-UHFFFAOYSA-N
XLogP4.32
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 54.32
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-phenylpentan-2-one?
The IUPAC name of 5,5-bis(benzenesulfonyl)-5-fluoro-4-phenylpentan-2-one (CID 135070336) is 5,5-bis(benzenesulfonyl)-5-fluoro-4-phenylpentan-2-one.
What is the SMILES notation for 5,5-bis(benzenesulfonyl)-5-fluoro-4-phenylpentan-2-one?
The canonical SMILES for 5,5-bis(benzenesulfonyl)-5-fluoro-4-phenylpentan-2-one is CC(=O)CC(c1ccccc1)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 5,5-bis(benzenesulfonyl)-5-fluoro-4-phenylpentan-2-one?
The InChIKey is SOITXGRGTNURFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FO5S2/c1-18(25)17-22(19-11-5-2-6-12-19)23(24,30(26,27)20-13-7-3-8-14-20)31(28,29)21-15-9-4-10-16-21/h2-16,22H,17H2,1H3.
What are the key properties of 5,5-bis(benzenesulfonyl)-5-fluoro-4-phenylpentan-2-one?
5,5-bis(benzenesulfonyl)-5-fluoro-4-phenylpentan-2-one has a molecular weight of 460.55 g/mol, XLogP of 4.32, 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-phenylpentan-2-one is sourced from PubChem (CID 135070336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).