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

C14H17F2NO5S — CID 139975795

IUPAC3-[[2-(difluoromethoxy)-5-methoxyphenyl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
SMILESCOc1ccc(OC(F)F)c(CS(=O)(=O)C2=NOC(C)(C)C2)c1
InChIInChI=1S/C14H17F2NO5S/c1-14(2)7-12(17-22-14)23(18,19)8-9-6-10(20-3)4-5-11(9)21-13(15)16/h4-6,13H,7-8H2,1-3H3
InChIKeyDHSXRHLKDPWCNM-UHFFFAOYSA-N
MW349.36 g/mol
LogP2.72
Rot. Bonds5

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

3-[[2-(difluoromethoxy)-5-methoxyphenyl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole (PubChem CID 139975795) has the molecular formula C14H17F2NO5S and a molecular weight of 349.36 g/mol. Its IUPAC name is 3-[[2-(difluoromethoxy)-5-methoxyphenyl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole.

Molecular Properties

Compound Name3-[[2-(difluoromethoxy)-5-methoxyphenyl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
PubChem CID139975795
Molecular FormulaC14H17F2NO5S
Molecular Weight349.36 g/mol
Exact Mass349.08
IUPAC Name3-[[2-(difluoromethoxy)-5-methoxyphenyl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
SMILESCOc1ccc(OC(F)F)c(CS(=O)(=O)C2=NOC(C)(C)C2)c1
InChIInChI=1S/C14H17F2NO5S/c1-14(2)7-12(17-22-14)23(18,19)8-9-6-10(20-3)4-5-11(9)21-13(15)16/h4-6,13H,7-8H2,1-3H3
InChIKeyDHSXRHLKDPWCNM-UHFFFAOYSA-N
XLogP2.72
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[2-(difluoromethoxy)naphthalen-1-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
CID 11451503
(1Z)-2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfinyl]-N-methoxyethanimidoyl fluoride
CID 22963111
(1Z)-2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfonyl]-N-methoxyethanimidoyl fluoride
CID 22963114
(1Z)-2-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propylsulfanyl]-N-methoxyethanimidoyl fluoride
CID 23379487
(1Z)-2-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butylsulfanyl]-N-methoxyethanimidoyl fluoride
CID 23379523
(1Z)-2-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentylsulfanyl]-N-methoxyethanimidoyl fluoride
CID 23379563
(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
(E)-3-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexylsulfinyl]-1,1,1-trifluoro-N-methoxypropan-2-imine
CID 23379598
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-methoxyphenyl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
The IUPAC name of 3-[[2-(difluoromethoxy)-5-methoxyphenyl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole (CID 139975795) is 3-[[2-(difluoromethoxy)-5-methoxyphenyl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole.
What is the SMILES notation for 3-[[2-(difluoromethoxy)-5-methoxyphenyl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
The canonical SMILES for 3-[[2-(difluoromethoxy)-5-methoxyphenyl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole is COc1ccc(OC(F)F)c(CS(=O)(=O)C2=NOC(C)(C)C2)c1.
What is the InChIKey of 3-[[2-(difluoromethoxy)-5-methoxyphenyl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
The InChIKey is DHSXRHLKDPWCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO5S/c1-14(2)7-12(17-22-14)23(18,19)8-9-6-10(20-3)4-5-11(9)21-13(15)16/h4-6,13H,7-8H2,1-3H3.
What are the key properties of 3-[[2-(difluoromethoxy)-5-methoxyphenyl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
3-[[2-(difluoromethoxy)-5-methoxyphenyl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole has a molecular weight of 349.36 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(difluoromethoxy)-5-methoxyphenyl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole is sourced from PubChem (CID 139975795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).