2-(trifluoromethylsulfonyl)-1,3-benzoxazole

C8H4F3NO3S — CID 154146633

IUPAC2-(trifluoromethylsulfonyl)-1,3-benzoxazole
SMILESO=S(=O)(c1nc2ccccc2o1)C(F)(F)F
InChIInChI=1S/C8H4F3NO3S/c9-8(10,11)16(13,14)7-12-5-3-1-2-4-6(5)15-7/h1-4H
InChIKeyBDVYWFHHFRMHNA-UHFFFAOYSA-N
MW251.19 g/mol
LogP2.12
Rot. Bonds1

About 2-(trifluoromethylsulfonyl)-1,3-benzoxazole

2-(trifluoromethylsulfonyl)-1,3-benzoxazole (PubChem CID 154146633) has the molecular formula C8H4F3NO3S and a molecular weight of 251.19 g/mol. Its IUPAC name is 2-(trifluoromethylsulfonyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(trifluoromethylsulfonyl)-1,3-benzoxazole
PubChem CID154146633
Molecular FormulaC8H4F3NO3S
Molecular Weight251.19 g/mol
Exact Mass250.99
IUPAC Name2-(trifluoromethylsulfonyl)-1,3-benzoxazole
SMILESO=S(=O)(c1nc2ccccc2o1)C(F)(F)F
InChIInChI=1S/C8H4F3NO3S/c9-8(10,11)16(13,14)7-12-5-3-1-2-4-6(5)15-7/h1-4H
InChIKeyBDVYWFHHFRMHNA-UHFFFAOYSA-N
XLogP2.12
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.19
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzoxazole-2-sulfonic acid;silver
CID 160787540
N,N-dimethyl-1,3-benzoxazole-2-sulfonamide
CID 71369895
N-propan-2-yl-1,3-benzoxazole-2-sulfonamide
CID 71633138
formamide;2-methylsulfonyl-1,3-benzoxazole
CID 67836610
2-(azonan-1-ylsulfonyl)-1,3-benzoxazole
CID 175303024
N-(1,3-benzoxazol-2-yl-methyl-oxo-λ6-sulfanylidene)sulfamoyl chloride
CID 125425075
2-[bromo(difluoro)methyl]-1,3-benzoxazole
CID 10681971
1,3-benzoxazol-2-ylmethanesulfonic acid
CID 12745947
1-(1,3-benzoxazol-2-yl)-2,2,2-trifluoroethane-1,1-diol
CID 119082013
2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazole
CID 87259215
carbonyl difluoride;2-phenyl-1,3-benzoxazole
CID 158063385
2-(trifluoromethylsulfinyl)-1,3-benzoxazole
CID 90258875

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethylsulfonyl)-1,3-benzoxazole?
The IUPAC name of 2-(trifluoromethylsulfonyl)-1,3-benzoxazole (CID 154146633) is 2-(trifluoromethylsulfonyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(trifluoromethylsulfonyl)-1,3-benzoxazole?
The canonical SMILES for 2-(trifluoromethylsulfonyl)-1,3-benzoxazole is O=S(=O)(c1nc2ccccc2o1)C(F)(F)F.
What is the InChIKey of 2-(trifluoromethylsulfonyl)-1,3-benzoxazole?
The InChIKey is BDVYWFHHFRMHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3NO3S/c9-8(10,11)16(13,14)7-12-5-3-1-2-4-6(5)15-7/h1-4H.
What are the key properties of 2-(trifluoromethylsulfonyl)-1,3-benzoxazole?
2-(trifluoromethylsulfonyl)-1,3-benzoxazole has a molecular weight of 251.19 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethylsulfonyl)-1,3-benzoxazole is sourced from PubChem (CID 154146633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).