3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-one

C14H14F4O4S — CID 10991834

IUPAC3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-one
SMILESCc1ccc(S(=O)(=O)CC2C(C)OC(=O)C2(F)C(F)(F)F)cc1
InChIInChI=1S/C14H14F4O4S/c1-8-3-5-10(6-4-8)23(20,21)7-11-9(2)22-12(19)13(11,15)14(16,17)18/h3-6,9,11H,7H2,1-2H3
InChIKeyYSICUQJGYZMSFI-UHFFFAOYSA-N
MW354.32 g/mol
LogP2.60
Rot. Bonds3

About 3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-one

3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-one (PubChem CID 10991834) has the molecular formula C14H14F4O4S and a molecular weight of 354.32 g/mol. Its IUPAC name is 3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-one.

Molecular Properties

Compound Name3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-one
PubChem CID10991834
Molecular FormulaC14H14F4O4S
Molecular Weight354.32 g/mol
Exact Mass354.05
IUPAC Name3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-one
SMILESCc1ccc(S(=O)(=O)CC2C(C)OC(=O)C2(F)C(F)(F)F)cc1
InChIInChI=1S/C14H14F4O4S/c1-8-3-5-10(6-4-8)23(20,21)7-11-9(2)22-12(19)13(11,15)14(16,17)18/h3-6,9,11H,7H2,1-2H3
InChIKeyYSICUQJGYZMSFI-UHFFFAOYSA-N
XLogP2.60
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-one?
The IUPAC name of 3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-one (CID 10991834) is 3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-one.
What is the SMILES notation for 3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-one?
The canonical SMILES for 3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-one is Cc1ccc(S(=O)(=O)CC2C(C)OC(=O)C2(F)C(F)(F)F)cc1.
What is the InChIKey of 3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-one?
The InChIKey is YSICUQJGYZMSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F4O4S/c1-8-3-5-10(6-4-8)23(20,21)7-11-9(2)22-12(19)13(11,15)14(16,17)18/h3-6,9,11H,7H2,1-2H3.
What are the key properties of 3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-one?
3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-one has a molecular weight of 354.32 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-one is sourced from PubChem (CID 10991834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).