2-(4-fluorophenyl)-4-(2-methylsulfonylethylsulfonylmethyl)-1,3-oxazole

C13H14FNO5S2 — CID 47563050

IUPAC2-(4-fluorophenyl)-4-(2-methylsulfonylethylsulfonylmethyl)-1,3-oxazole
SMILESCS(=O)(=O)CCS(=O)(=O)Cc1coc(-c2ccc(F)cc2)n1
InChIInChI=1S/C13H14FNO5S2/c1-21(16,17)6-7-22(18,19)9-12-8-20-13(15-12)10-2-4-11(14)5-3-10/h2-5,8H,6-7,9H2,1H3
InChIKeyAGGKFVOCOZEMSL-UHFFFAOYSA-N
MW347.39 g/mol
LogP1.44
Rot. Bonds6

About 2-(4-fluorophenyl)-4-(2-methylsulfonylethylsulfonylmethyl)-1,3-oxazole

2-(4-fluorophenyl)-4-(2-methylsulfonylethylsulfonylmethyl)-1,3-oxazole (PubChem CID 47563050) has the molecular formula C13H14FNO5S2 and a molecular weight of 347.39 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-(2-methylsulfonylethylsulfonylmethyl)-1,3-oxazole.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-(2-methylsulfonylethylsulfonylmethyl)-1,3-oxazole
PubChem CID47563050
Molecular FormulaC13H14FNO5S2
Molecular Weight347.39 g/mol
Exact Mass347.03
IUPAC Name2-(4-fluorophenyl)-4-(2-methylsulfonylethylsulfonylmethyl)-1,3-oxazole
SMILESCS(=O)(=O)CCS(=O)(=O)Cc1coc(-c2ccc(F)cc2)n1
InChIInChI=1S/C13H14FNO5S2/c1-21(16,17)6-7-22(18,19)9-12-8-20-13(15-12)10-2-4-11(14)5-3-10/h2-5,8H,6-7,9H2,1H3
InChIKeyAGGKFVOCOZEMSL-UHFFFAOYSA-N
XLogP1.44
TPSA94.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentanenitrile
CID 52693375
4-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfonylmethyl]-3,5-dimethyl-1,2-oxazole
CID 55573866
2-(4-fluorophenyl)-4-[[2-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-oxazole
CID 86923014
1-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-methylmethanamine
CID 60726482
2-(4-fluorophenyl)-4-[[(S)-(2-methylfuran-3-yl)sulfinyl]methyl]-1,3-oxazole
CID 129400180
4-(butylsulfanylmethyl)-2-(4-fluorophenyl)-1,3-oxazole
CID 78845847
2-(4-fluorophenyl)-4-(2-methylsulfonylpyrimidin-5-yl)-1,3-oxazole
CID 90223933
4-(azidomethyl)-2-(4-fluorophenyl)-1,3-oxazole
CID 61373650
N-[(4-fluorophenyl)methyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfonyl]propanamide
CID 55746214
N-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-N-methylazetidin-3-amine
CID 66188313
4-[(4-fluorophenyl)sulfanylmethyl]-2-(4-methoxyphenyl)-1,3-oxazole
CID 55537742
N-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine
CID 60727772

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-(2-methylsulfonylethylsulfonylmethyl)-1,3-oxazole?
The IUPAC name of 2-(4-fluorophenyl)-4-(2-methylsulfonylethylsulfonylmethyl)-1,3-oxazole (CID 47563050) is 2-(4-fluorophenyl)-4-(2-methylsulfonylethylsulfonylmethyl)-1,3-oxazole.
What is the SMILES notation for 2-(4-fluorophenyl)-4-(2-methylsulfonylethylsulfonylmethyl)-1,3-oxazole?
The canonical SMILES for 2-(4-fluorophenyl)-4-(2-methylsulfonylethylsulfonylmethyl)-1,3-oxazole is CS(=O)(=O)CCS(=O)(=O)Cc1coc(-c2ccc(F)cc2)n1.
What is the InChIKey of 2-(4-fluorophenyl)-4-(2-methylsulfonylethylsulfonylmethyl)-1,3-oxazole?
The InChIKey is AGGKFVOCOZEMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO5S2/c1-21(16,17)6-7-22(18,19)9-12-8-20-13(15-12)10-2-4-11(14)5-3-10/h2-5,8H,6-7,9H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-4-(2-methylsulfonylethylsulfonylmethyl)-1,3-oxazole?
2-(4-fluorophenyl)-4-(2-methylsulfonylethylsulfonylmethyl)-1,3-oxazole has a molecular weight of 347.39 g/mol, XLogP of 1.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-(2-methylsulfonylethylsulfonylmethyl)-1,3-oxazole is sourced from PubChem (CID 47563050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).