3-[(4-fluorophenyl)-hydroxy-(4-methylsulfonylphenyl)methyl]oxolan-2-one

C18H17FO5S — CID 15383994

IUPAC3-[(4-fluorophenyl)-hydroxy-(4-methylsulfonylphenyl)methyl]oxolan-2-one
SMILESCS(=O)(=O)c1ccc(C(O)(c2ccc(F)cc2)C2CCOC2=O)cc1
InChIInChI=1S/C18H17FO5S/c1-25(22,23)15-8-4-13(5-9-15)18(21,16-10-11-24-17(16)20)12-2-6-14(19)7-3-12/h2-9,16,21H,10-11H2,1H3
InChIKeyJCKDYALNUMSMPI-UHFFFAOYSA-N
MW364.39 g/mol
LogP2.03
Rot. Bonds4

About 3-[(4-fluorophenyl)-hydroxy-(4-methylsulfonylphenyl)methyl]oxolan-2-one

3-[(4-fluorophenyl)-hydroxy-(4-methylsulfonylphenyl)methyl]oxolan-2-one (PubChem CID 15383994) has the molecular formula C18H17FO5S and a molecular weight of 364.39 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)-hydroxy-(4-methylsulfonylphenyl)methyl]oxolan-2-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)-hydroxy-(4-methylsulfonylphenyl)methyl]oxolan-2-one
PubChem CID15383994
Molecular FormulaC18H17FO5S
Molecular Weight364.39 g/mol
Exact Mass364.08
IUPAC Name3-[(4-fluorophenyl)-hydroxy-(4-methylsulfonylphenyl)methyl]oxolan-2-one
SMILESCS(=O)(=O)c1ccc(C(O)(c2ccc(F)cc2)C2CCOC2=O)cc1
InChIInChI=1S/C18H17FO5S/c1-25(22,23)15-8-4-13(5-9-15)18(21,16-10-11-24-17(16)20)12-2-6-14(19)7-3-12/h2-9,16,21H,10-11H2,1H3
InChIKeyJCKDYALNUMSMPI-UHFFFAOYSA-N
XLogP2.03
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)-hydroxy-(4-methylsulfonylphenyl)methyl]oxolan-2-one?
The IUPAC name of 3-[(4-fluorophenyl)-hydroxy-(4-methylsulfonylphenyl)methyl]oxolan-2-one (CID 15383994) is 3-[(4-fluorophenyl)-hydroxy-(4-methylsulfonylphenyl)methyl]oxolan-2-one.
What is the SMILES notation for 3-[(4-fluorophenyl)-hydroxy-(4-methylsulfonylphenyl)methyl]oxolan-2-one?
The canonical SMILES for 3-[(4-fluorophenyl)-hydroxy-(4-methylsulfonylphenyl)methyl]oxolan-2-one is CS(=O)(=O)c1ccc(C(O)(c2ccc(F)cc2)C2CCOC2=O)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)-hydroxy-(4-methylsulfonylphenyl)methyl]oxolan-2-one?
The InChIKey is JCKDYALNUMSMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FO5S/c1-25(22,23)15-8-4-13(5-9-15)18(21,16-10-11-24-17(16)20)12-2-6-14(19)7-3-12/h2-9,16,21H,10-11H2,1H3.
What are the key properties of 3-[(4-fluorophenyl)-hydroxy-(4-methylsulfonylphenyl)methyl]oxolan-2-one?
3-[(4-fluorophenyl)-hydroxy-(4-methylsulfonylphenyl)methyl]oxolan-2-one has a molecular weight of 364.39 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)-hydroxy-(4-methylsulfonylphenyl)methyl]oxolan-2-one is sourced from PubChem (CID 15383994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).