4-[fluoro(phenyl)methyl]-5,5-dimethyl-4-(4-methylsulfonylphenyl)oxolan-2-one

C20H21FO4S — CID 142634773

IUPAC4-[fluoro(phenyl)methyl]-5,5-dimethyl-4-(4-methylsulfonylphenyl)oxolan-2-one
SMILESCC1(C)OC(=O)CC1(c1ccc(S(C)(=O)=O)cc1)C(F)c1ccccc1
InChIInChI=1S/C20H21FO4S/c1-19(2)20(13-17(22)25-19,18(21)14-7-5-4-6-8-14)15-9-11-16(12-10-15)26(3,23)24/h4-12,18H,13H2,1-3H3
InChIKeyFHIQKXNJZUVFFU-UHFFFAOYSA-N
MW376.45 g/mol
LogP3.76
Rot. Bonds4

About 4-[fluoro(phenyl)methyl]-5,5-dimethyl-4-(4-methylsulfonylphenyl)oxolan-2-one

4-[fluoro(phenyl)methyl]-5,5-dimethyl-4-(4-methylsulfonylphenyl)oxolan-2-one (PubChem CID 142634773) has the molecular formula C20H21FO4S and a molecular weight of 376.45 g/mol. Its IUPAC name is 4-[fluoro(phenyl)methyl]-5,5-dimethyl-4-(4-methylsulfonylphenyl)oxolan-2-one.

Molecular Properties

Compound Name4-[fluoro(phenyl)methyl]-5,5-dimethyl-4-(4-methylsulfonylphenyl)oxolan-2-one
PubChem CID142634773
Molecular FormulaC20H21FO4S
Molecular Weight376.45 g/mol
Exact Mass376.11
IUPAC Name4-[fluoro(phenyl)methyl]-5,5-dimethyl-4-(4-methylsulfonylphenyl)oxolan-2-one
SMILESCC1(C)OC(=O)CC1(c1ccc(S(C)(=O)=O)cc1)C(F)c1ccccc1
InChIInChI=1S/C20H21FO4S/c1-19(2)20(13-17(22)25-19,18(21)14-7-5-4-6-8-14)15-9-11-16(12-10-15)26(3,23)24/h4-12,18H,13H2,1-3H3
InChIKeyFHIQKXNJZUVFFU-UHFFFAOYSA-N
XLogP3.76
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[fluoro(phenyl)methyl]-5,5-dimethyl-4-(4-methylsulfonylphenyl)oxolan-2-one?
The IUPAC name of 4-[fluoro(phenyl)methyl]-5,5-dimethyl-4-(4-methylsulfonylphenyl)oxolan-2-one (CID 142634773) is 4-[fluoro(phenyl)methyl]-5,5-dimethyl-4-(4-methylsulfonylphenyl)oxolan-2-one.
What is the SMILES notation for 4-[fluoro(phenyl)methyl]-5,5-dimethyl-4-(4-methylsulfonylphenyl)oxolan-2-one?
The canonical SMILES for 4-[fluoro(phenyl)methyl]-5,5-dimethyl-4-(4-methylsulfonylphenyl)oxolan-2-one is CC1(C)OC(=O)CC1(c1ccc(S(C)(=O)=O)cc1)C(F)c1ccccc1.
What is the InChIKey of 4-[fluoro(phenyl)methyl]-5,5-dimethyl-4-(4-methylsulfonylphenyl)oxolan-2-one?
The InChIKey is FHIQKXNJZUVFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FO4S/c1-19(2)20(13-17(22)25-19,18(21)14-7-5-4-6-8-14)15-9-11-16(12-10-15)26(3,23)24/h4-12,18H,13H2,1-3H3.
What are the key properties of 4-[fluoro(phenyl)methyl]-5,5-dimethyl-4-(4-methylsulfonylphenyl)oxolan-2-one?
4-[fluoro(phenyl)methyl]-5,5-dimethyl-4-(4-methylsulfonylphenyl)oxolan-2-one has a molecular weight of 376.45 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[fluoro(phenyl)methyl]-5,5-dimethyl-4-(4-methylsulfonylphenyl)oxolan-2-one is sourced from PubChem (CID 142634773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).