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

C12H14FNO3S — CID 57291787

IUPAC(4S,5R)-4-(fluoromethyl)-2-methyl-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole
SMILESCC1=N[C@H](CF)[C@@H](c2ccc(S(C)(=O)=O)cc2)O1
InChIInChI=1S/C12H14FNO3S/c1-8-14-11(7-13)12(17-8)9-3-5-10(6-4-9)18(2,15)16/h3-6,11-12H,7H2,1-2H3/t11-,12-/m1/s1
InChIKeyFOHHSWFSUYUWHQ-VXGBXAGGSA-N
MW271.31 g/mol
LogP1.92
Rot. Bonds3

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

(4S,5R)-4-(fluoromethyl)-2-methyl-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole (PubChem CID 57291787) has the molecular formula C12H14FNO3S and a molecular weight of 271.31 g/mol. Its IUPAC name is (4S,5R)-4-(fluoromethyl)-2-methyl-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S,5R)-4-(fluoromethyl)-2-methyl-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole
PubChem CID57291787
Molecular FormulaC12H14FNO3S
Molecular Weight271.31 g/mol
Exact Mass271.07
IUPAC Name(4S,5R)-4-(fluoromethyl)-2-methyl-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole
SMILESCC1=N[C@H](CF)[C@@H](c2ccc(S(C)(=O)=O)cc2)O1
InChIInChI=1S/C12H14FNO3S/c1-8-14-11(7-13)12(17-8)9-3-5-10(6-4-9)18(2,15)16/h3-6,11-12H,7H2,1-2H3/t11-,12-/m1/s1
InChIKeyFOHHSWFSUYUWHQ-VXGBXAGGSA-N
XLogP1.92
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-(fluoromethyl)-2-methyl-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S,5R)-4-(fluoromethyl)-2-methyl-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole (CID 57291787) is (4S,5R)-4-(fluoromethyl)-2-methyl-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S,5R)-4-(fluoromethyl)-2-methyl-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S,5R)-4-(fluoromethyl)-2-methyl-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole is CC1=N[C@H](CF)[C@@H](c2ccc(S(C)(=O)=O)cc2)O1.
What is the InChIKey of (4S,5R)-4-(fluoromethyl)-2-methyl-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is FOHHSWFSUYUWHQ-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H14FNO3S/c1-8-14-11(7-13)12(17-8)9-3-5-10(6-4-9)18(2,15)16/h3-6,11-12H,7H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of (4S,5R)-4-(fluoromethyl)-2-methyl-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole?
(4S,5R)-4-(fluoromethyl)-2-methyl-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 271.31 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-(fluoromethyl)-2-methyl-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 57291787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).