(4S,5R)-2-ethenyl-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole

C13H14FNO3S — CID 57128168

IUPAC(4S,5R)-2-ethenyl-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole
SMILESC=CC1=N[C@H](CF)[C@@H](c2ccc(S(C)(=O)=O)cc2)O1
InChIInChI=1S/C13H14FNO3S/c1-3-12-15-11(8-14)13(18-12)9-4-6-10(7-5-9)19(2,16)17/h3-7,11,13H,1,8H2,2H3/t11-,13-/m1/s1
InChIKeySGRDMYBHTHWEMU-DGCLKSJQSA-N
MW283.32 g/mol
LogP2.08
Rot. Bonds4

About (4S,5R)-2-ethenyl-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole

(4S,5R)-2-ethenyl-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole (PubChem CID 57128168) has the molecular formula C13H14FNO3S and a molecular weight of 283.32 g/mol. Its IUPAC name is (4S,5R)-2-ethenyl-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S,5R)-2-ethenyl-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole
PubChem CID57128168
Molecular FormulaC13H14FNO3S
Molecular Weight283.32 g/mol
Exact Mass283.07
IUPAC Name(4S,5R)-2-ethenyl-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole
SMILESC=CC1=N[C@H](CF)[C@@H](c2ccc(S(C)(=O)=O)cc2)O1
InChIInChI=1S/C13H14FNO3S/c1-3-12-15-11(8-14)13(18-12)9-4-6-10(7-5-9)19(2,16)17/h3-7,11,13H,1,8H2,2H3/t11-,13-/m1/s1
InChIKeySGRDMYBHTHWEMU-DGCLKSJQSA-N
XLogP2.08
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-2-ethenyl-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S,5R)-2-ethenyl-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole (CID 57128168) is (4S,5R)-2-ethenyl-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S,5R)-2-ethenyl-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S,5R)-2-ethenyl-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole is C=CC1=N[C@H](CF)[C@@H](c2ccc(S(C)(=O)=O)cc2)O1.
What is the InChIKey of (4S,5R)-2-ethenyl-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is SGRDMYBHTHWEMU-DGCLKSJQSA-N. The full InChI is InChI=1S/C13H14FNO3S/c1-3-12-15-11(8-14)13(18-12)9-4-6-10(7-5-9)19(2,16)17/h3-7,11,13H,1,8H2,2H3/t11-,13-/m1/s1.
What are the key properties of (4S,5R)-2-ethenyl-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole?
(4S,5R)-2-ethenyl-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 283.32 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-2-ethenyl-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 57128168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).