3-[(4-fluorophenyl)methylsulfonyl]-2,4,4-trimethyl-1,3-oxazolidine

C13H18FNO3S — CID 110740903

IUPAC3-[(4-fluorophenyl)methylsulfonyl]-2,4,4-trimethyl-1,3-oxazolidine
SMILESCC1OCC(C)(C)N1S(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C13H18FNO3S/c1-10-15(13(2,3)9-18-10)19(16,17)8-11-4-6-12(14)7-5-11/h4-7,10H,8-9H2,1-3H3
InChIKeyZJTRXMDVACPGCS-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.11
Rot. Bonds3

About 3-[(4-fluorophenyl)methylsulfonyl]-2,4,4-trimethyl-1,3-oxazolidine

3-[(4-fluorophenyl)methylsulfonyl]-2,4,4-trimethyl-1,3-oxazolidine (PubChem CID 110740903) has the molecular formula C13H18FNO3S and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylsulfonyl]-2,4,4-trimethyl-1,3-oxazolidine.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylsulfonyl]-2,4,4-trimethyl-1,3-oxazolidine
PubChem CID110740903
Molecular FormulaC13H18FNO3S
Molecular Weight287.36 g/mol
Exact Mass287.10
IUPAC Name3-[(4-fluorophenyl)methylsulfonyl]-2,4,4-trimethyl-1,3-oxazolidine
SMILESCC1OCC(C)(C)N1S(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C13H18FNO3S/c1-10-15(13(2,3)9-18-10)19(16,17)8-11-4-6-12(14)7-5-11/h4-7,10H,8-9H2,1-3H3
InChIKeyZJTRXMDVACPGCS-UHFFFAOYSA-N
XLogP2.11
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-chlorophenyl)methylsulfonyl]-2,4,4-trimethyl-1,3-oxazolidine
CID 110740905
3-[(2-chlorophenyl)methylsulfonyl]-2,4,4-trimethyl-1,3-oxazolidine
CID 110740904
2,4,4-trimethyl-3-(3-phenylpropylsulfonyl)-1,3-oxazolidine
CID 110740910
1-[(4-fluorophenyl)methylsulfonyl]-N,4-dimethylpiperidin-4-amine
CID 115304816
2-benzyl-4-[(4-fluorophenyl)methylsulfonyl]-5-methylmorpholine
CID 110644096
2-[(4-fluorophenyl)methylsulfonyl]-3,3-dimethyl-1,4-dihydroisoquinoline
CID 110712889
5-[(4-fluorophenyl)methylsulfonyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66244825
1-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-yl]ethanol
CID 103834665
(6R)-4-[(4-fluorophenyl)methylsulfonyl]-6-(methoxymethyl)-2,2-dimethylmorpholine
CID 129484478
1-(4-fluorophenyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]methanesulfonamide
CID 107271549
2-[(4-fluorophenyl)methylsulfonyl]-3-methyl-3,4-dihydro-1H-isoquinoline
CID 110750689
4-(4-ethylphenyl)sulfonyl-2-(4-fluorophenyl)-5,5-dimethylmorpholine
CID 110327570

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methylsulfonyl]-2,4,4-trimethyl-1,3-oxazolidine?
The IUPAC name of 3-[(4-fluorophenyl)methylsulfonyl]-2,4,4-trimethyl-1,3-oxazolidine (CID 110740903) is 3-[(4-fluorophenyl)methylsulfonyl]-2,4,4-trimethyl-1,3-oxazolidine.
What is the SMILES notation for 3-[(4-fluorophenyl)methylsulfonyl]-2,4,4-trimethyl-1,3-oxazolidine?
The canonical SMILES for 3-[(4-fluorophenyl)methylsulfonyl]-2,4,4-trimethyl-1,3-oxazolidine is CC1OCC(C)(C)N1S(=O)(=O)Cc1ccc(F)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methylsulfonyl]-2,4,4-trimethyl-1,3-oxazolidine?
The InChIKey is ZJTRXMDVACPGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3S/c1-10-15(13(2,3)9-18-10)19(16,17)8-11-4-6-12(14)7-5-11/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 3-[(4-fluorophenyl)methylsulfonyl]-2,4,4-trimethyl-1,3-oxazolidine?
3-[(4-fluorophenyl)methylsulfonyl]-2,4,4-trimethyl-1,3-oxazolidine has a molecular weight of 287.36 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methylsulfonyl]-2,4,4-trimethyl-1,3-oxazolidine is sourced from PubChem (CID 110740903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).