2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-1-(4-fluorophenyl)ethanol

C14H16FNO4S — CID 47559747

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-1-(4-fluorophenyl)ethanol
SMILESCc1noc(C)c1CS(=O)(=O)CC(O)c1ccc(F)cc1
InChIInChI=1S/C14H16FNO4S/c1-9-13(10(2)20-16-9)7-21(18,19)8-14(17)11-3-5-12(15)6-4-11/h3-6,14,17H,7-8H2,1-2H3
InChIKeyVWEUYDIQIKTAQC-UHFFFAOYSA-N
MW313.35 g/mol
LogP2.08
Rot. Bonds5

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-1-(4-fluorophenyl)ethanol

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-1-(4-fluorophenyl)ethanol (PubChem CID 47559747) has the molecular formula C14H16FNO4S and a molecular weight of 313.35 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-1-(4-fluorophenyl)ethanol.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-1-(4-fluorophenyl)ethanol
PubChem CID47559747
Molecular FormulaC14H16FNO4S
Molecular Weight313.35 g/mol
Exact Mass313.08
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-1-(4-fluorophenyl)ethanol
SMILESCc1noc(C)c1CS(=O)(=O)CC(O)c1ccc(F)cc1
InChIInChI=1S/C14H16FNO4S/c1-9-13(10(2)20-16-9)7-21(18,19)8-14(17)11-3-5-12(15)6-4-11/h3-6,14,17H,7-8H2,1-2H3
InChIKeyVWEUYDIQIKTAQC-UHFFFAOYSA-N
XLogP2.08
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-1-(4-fluorophenyl)ethanol?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-1-(4-fluorophenyl)ethanol (CID 47559747) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-1-(4-fluorophenyl)ethanol.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-1-(4-fluorophenyl)ethanol?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-1-(4-fluorophenyl)ethanol is Cc1noc(C)c1CS(=O)(=O)CC(O)c1ccc(F)cc1.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-1-(4-fluorophenyl)ethanol?
The InChIKey is VWEUYDIQIKTAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO4S/c1-9-13(10(2)20-16-9)7-21(18,19)8-14(17)11-3-5-12(15)6-4-11/h3-6,14,17H,7-8H2,1-2H3.
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-1-(4-fluorophenyl)ethanol?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-1-(4-fluorophenyl)ethanol has a molecular weight of 313.35 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-1-(4-fluorophenyl)ethanol is sourced from PubChem (CID 47559747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).