3-[[2-(difluoromethoxy)-5-methylphenyl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole

C14H17F2NO4S — CID 139975800

IUPAC3-[[2-(difluoromethoxy)-5-methylphenyl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
SMILESCc1ccc(OC(F)F)c(CS(=O)(=O)C2=NOC(C)(C)C2)c1
InChIInChI=1S/C14H17F2NO4S/c1-9-4-5-11(20-13(15)16)10(6-9)8-22(18,19)12-7-14(2,3)21-17-12/h4-6,13H,7-8H2,1-3H3
InChIKeyGYZAAHSCXOPEAM-UHFFFAOYSA-N
MW333.36 g/mol
LogP3.02
Rot. Bonds4

About 3-[[2-(difluoromethoxy)-5-methylphenyl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole

3-[[2-(difluoromethoxy)-5-methylphenyl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole (PubChem CID 139975800) has the molecular formula C14H17F2NO4S and a molecular weight of 333.36 g/mol. Its IUPAC name is 3-[[2-(difluoromethoxy)-5-methylphenyl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole.

Molecular Properties

Compound Name3-[[2-(difluoromethoxy)-5-methylphenyl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
PubChem CID139975800
Molecular FormulaC14H17F2NO4S
Molecular Weight333.36 g/mol
Exact Mass333.08
IUPAC Name3-[[2-(difluoromethoxy)-5-methylphenyl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
SMILESCc1ccc(OC(F)F)c(CS(=O)(=O)C2=NOC(C)(C)C2)c1
InChIInChI=1S/C14H17F2NO4S/c1-9-4-5-11(20-13(15)16)10(6-9)8-22(18,19)12-7-14(2,3)21-17-12/h4-6,13H,7-8H2,1-3H3
InChIKeyGYZAAHSCXOPEAM-UHFFFAOYSA-N
XLogP3.02
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(R/S)-5-Methanesulfonyl-3-(4-methoxy-phenyl)-4,5-dihydro-isoxazole
CID 10999644
2-[2,2-Bis(trifluoromethylsulfonyl)ethyl]-1-methoxy-4-methylbenzene
CID 88544971
(Z)-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]-2-methylsulfonylprop-2-enenitrile
CID 97644364
3-[[2-(difluoromethoxy)naphthalen-1-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
CID 11451503
1-(Difluoromethoxy)-2-(propylsulfonylmethyl)benzene
CID 18336999
[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] propane-1-sulfonate
CID 18674526
1-(Difluoromethoxy)-2-(ethylsulfonylmethyl)benzene
CID 21025674
(E)-3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propylsulfinyl]-1,1,1-trifluoro-N-methoxypropan-2-imine
CID 23379584
(E)-3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butylsulfinyl]-1,1,1-trifluoro-N-methoxypropan-2-imine
CID 23379590
(E)-3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentylsulfinyl]-1,1,1-trifluoro-N-methoxypropan-2-imine
CID 23379597
3-[Chloro-(2-trifluoromethoxy-phenyl)-methanesulfonyl]-4-fluoro-5,5-dimethyl-4,5-dihydro-isoxazole
CID 57574491
4-Fluoro-5,5-dimethyl-3-(2-trifluoromethoxy-phenylmethanesulfonyl)-4,5-dihydro-isoxazole
CID 57574521

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(difluoromethoxy)-5-methylphenyl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
The IUPAC name of 3-[[2-(difluoromethoxy)-5-methylphenyl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole (CID 139975800) is 3-[[2-(difluoromethoxy)-5-methylphenyl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole.
What is the SMILES notation for 3-[[2-(difluoromethoxy)-5-methylphenyl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
The canonical SMILES for 3-[[2-(difluoromethoxy)-5-methylphenyl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole is Cc1ccc(OC(F)F)c(CS(=O)(=O)C2=NOC(C)(C)C2)c1.
What is the InChIKey of 3-[[2-(difluoromethoxy)-5-methylphenyl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
The InChIKey is GYZAAHSCXOPEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO4S/c1-9-4-5-11(20-13(15)16)10(6-9)8-22(18,19)12-7-14(2,3)21-17-12/h4-6,13H,7-8H2,1-3H3.
What are the key properties of 3-[[2-(difluoromethoxy)-5-methylphenyl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
3-[[2-(difluoromethoxy)-5-methylphenyl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole has a molecular weight of 333.36 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(difluoromethoxy)-5-methylphenyl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole is sourced from PubChem (CID 139975800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).