(7-ethoxy-2,2-dimethyl-1,3-benzoxazin-4-yl) trifluoromethanesulfonate

C13H14F3NO5S — CID 10594204

IUPAC(7-ethoxy-2,2-dimethyl-1,3-benzoxazin-4-yl) trifluoromethanesulfonate
SMILESCCOc1ccc2c(c1)OC(C)(C)N=C2OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H14F3NO5S/c1-4-20-8-5-6-9-10(7-8)21-12(2,3)17-11(9)22-23(18,19)13(14,15)16/h5-7H,4H2,1-3H3
InChIKeyHJFWQEVRXVBLML-UHFFFAOYSA-N
MW353.32 g/mol
LogP2.83
Rot. Bonds3

About (7-ethoxy-2,2-dimethyl-1,3-benzoxazin-4-yl) trifluoromethanesulfonate

(7-ethoxy-2,2-dimethyl-1,3-benzoxazin-4-yl) trifluoromethanesulfonate (PubChem CID 10594204) has the molecular formula C13H14F3NO5S and a molecular weight of 353.32 g/mol. Its IUPAC name is (7-ethoxy-2,2-dimethyl-1,3-benzoxazin-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(7-ethoxy-2,2-dimethyl-1,3-benzoxazin-4-yl) trifluoromethanesulfonate
PubChem CID10594204
Molecular FormulaC13H14F3NO5S
Molecular Weight353.32 g/mol
Exact Mass353.05
IUPAC Name(7-ethoxy-2,2-dimethyl-1,3-benzoxazin-4-yl) trifluoromethanesulfonate
SMILESCCOc1ccc2c(c1)OC(C)(C)N=C2OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H14F3NO5S/c1-4-20-8-5-6-9-10(7-8)21-12(2,3)17-11(9)22-23(18,19)13(14,15)16/h5-7H,4H2,1-3H3
InChIKeyHJFWQEVRXVBLML-UHFFFAOYSA-N
XLogP2.83
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.32
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(2,2,7-trimethyl-1,3-benzoxazin-4-yl) trifluoromethanesulfonate
CID 10829731
[2,2-dimethyl-4-(trifluoromethyl)chromen-7-yl] trifluoromethanesulfonate
CID 174600169
[7-[tert-butyl(dimethyl)silyl]oxy-2,2-diethylchromen-4-yl] trifluoromethanesulfonate
CID 59442972
(5-ethoxy-2-pyridinyl) trifluoromethanesulfonate
CID 139986399
(2,2-dimethyl-4-phenylchromen-7-yl) trifluoromethanesulfonate
CID 59443090
(7-tert-butyl-2,2-dimethylchromen-4-yl) trifluoromethanesulfonate
CID 118325079
3-(7-ethoxy-2-methyl-4-oxo-3H-chromen-2-yl)propanoic acid
CID 82019272
(7-methoxy-2H-chromen-4-yl) trifluoromethanesulfonate
CID 155625221
N,N-dimethylmethanamine;4-(trifluoromethylsulfonyloxy)benzoic acid
CID 173103797
(2,2,6-trimethylchromen-4-yl) trifluoromethanesulfonate
CID 101273068
[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 11761662
[3,3-dimethyl-5-(trifluoromethylsulfonyloxy)-2H-1-benzofuran-2-yl] benzoate
CID 139602273

Frequently Asked Questions

What is the IUPAC name of (7-ethoxy-2,2-dimethyl-1,3-benzoxazin-4-yl) trifluoromethanesulfonate?
The IUPAC name of (7-ethoxy-2,2-dimethyl-1,3-benzoxazin-4-yl) trifluoromethanesulfonate (CID 10594204) is (7-ethoxy-2,2-dimethyl-1,3-benzoxazin-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (7-ethoxy-2,2-dimethyl-1,3-benzoxazin-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (7-ethoxy-2,2-dimethyl-1,3-benzoxazin-4-yl) trifluoromethanesulfonate is CCOc1ccc2c(c1)OC(C)(C)N=C2OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (7-ethoxy-2,2-dimethyl-1,3-benzoxazin-4-yl) trifluoromethanesulfonate?
The InChIKey is HJFWQEVRXVBLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO5S/c1-4-20-8-5-6-9-10(7-8)21-12(2,3)17-11(9)22-23(18,19)13(14,15)16/h5-7H,4H2,1-3H3.
What are the key properties of (7-ethoxy-2,2-dimethyl-1,3-benzoxazin-4-yl) trifluoromethanesulfonate?
(7-ethoxy-2,2-dimethyl-1,3-benzoxazin-4-yl) trifluoromethanesulfonate has a molecular weight of 353.32 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-ethoxy-2,2-dimethyl-1,3-benzoxazin-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 10594204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).