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

C17H17F2NO4S — CID 11451503

IUPAC3-[[2-(difluoromethoxy)naphthalen-1-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
SMILESCC1(C)CC(S(=O)(=O)Cc2c(OC(F)F)ccc3ccccc23)=NO1
InChIInChI=1S/C17H17F2NO4S/c1-17(2)9-15(20-24-17)25(21,22)10-13-12-6-4-3-5-11(12)7-8-14(13)23-16(18)19/h3-8,16H,9-10H2,1-2H3
InChIKeyVMFSFXMWOVIKJC-UHFFFAOYSA-N
MW369.39 g/mol
LogP3.87
Rot. Bonds4

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

3-[[2-(difluoromethoxy)naphthalen-1-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole (PubChem CID 11451503) has the molecular formula C17H17F2NO4S and a molecular weight of 369.39 g/mol. Its IUPAC name is 3-[[2-(difluoromethoxy)naphthalen-1-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole.

Molecular Properties

Compound Name3-[[2-(difluoromethoxy)naphthalen-1-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
PubChem CID11451503
Molecular FormulaC17H17F2NO4S
Molecular Weight369.39 g/mol
Exact Mass369.08
IUPAC Name3-[[2-(difluoromethoxy)naphthalen-1-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
SMILESCC1(C)CC(S(=O)(=O)Cc2c(OC(F)F)ccc3ccccc23)=NO1
InChIInChI=1S/C17H17F2NO4S/c1-17(2)9-15(20-24-17)25(21,22)10-13-12-6-4-3-5-11(12)7-8-14(13)23-16(18)19/h3-8,16H,9-10H2,1-2H3
InChIKeyVMFSFXMWOVIKJC-UHFFFAOYSA-N
XLogP3.87
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,6-Dibutoxy-4-(methylsulfonylmethyl)naphthalene;trifluoromethanesulfonic acid
CID 87899019
2-Methoxy-6-(1,1,1-trifluoro-3-methylsulfonylpropan-2-yl)naphthalene
CID 122503947
3-[[2-(difluoromethoxy)-5-methoxyphenyl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
CID 139975795
3-[[2-(difluoromethoxy)-5-methylphenyl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
CID 139975800
3-[[2-(difluoromethoxy)naphthalen-1-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole
CID 140012360
5-[(2,6-difluorophenyl)methylsulfanylmethyl]-3-(2-methoxynaphthalen-1-yl)-5-methyl-4H-1,2-oxazole
CID 140197552
1-Butoxy-4-methylnaphthalene;ethane;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;thiolane
CID 145692496
[2-(4-Butoxynaphthalen-1-yl)thiolan-2-yl] trifluoromethanesulfonate
CID 150262999
[2-(4,7-Dibutoxynaphthalen-1-yl)thiolan-2-yl] trifluoromethanesulfonate
CID 151054955
(4-Methoxynaphthalen-1-yl) trifluoromethanesulfonate;thiolane
CID 156414372
2-[4-(2,2,2-Trifluoroethoxy)naphthalen-1-yl]thiolane;trifluoromethyl propane-1-sulfonate
CID 157691814
2-(4,7-Dibutoxynaphthalen-1-yl)thiolane;trifluoromethanesulfonic acid
CID 157785172

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(difluoromethoxy)naphthalen-1-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
The IUPAC name of 3-[[2-(difluoromethoxy)naphthalen-1-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole (CID 11451503) is 3-[[2-(difluoromethoxy)naphthalen-1-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole.
What is the SMILES notation for 3-[[2-(difluoromethoxy)naphthalen-1-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
The canonical SMILES for 3-[[2-(difluoromethoxy)naphthalen-1-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole is CC1(C)CC(S(=O)(=O)Cc2c(OC(F)F)ccc3ccccc23)=NO1.
What is the InChIKey of 3-[[2-(difluoromethoxy)naphthalen-1-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
The InChIKey is VMFSFXMWOVIKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2NO4S/c1-17(2)9-15(20-24-17)25(21,22)10-13-12-6-4-3-5-11(12)7-8-14(13)23-16(18)19/h3-8,16H,9-10H2,1-2H3.
What are the key properties of 3-[[2-(difluoromethoxy)naphthalen-1-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
3-[[2-(difluoromethoxy)naphthalen-1-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole has a molecular weight of 369.39 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(difluoromethoxy)naphthalen-1-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole is sourced from PubChem (CID 11451503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).