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

C12H12F3NO4S — CID 10829731

IUPAC(2,2,7-trimethyl-1,3-benzoxazin-4-yl) trifluoromethanesulfonate
SMILESCc1ccc2c(c1)OC(C)(C)N=C2OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H12F3NO4S/c1-7-4-5-8-9(6-7)19-11(2,3)16-10(8)20-21(17,18)12(13,14)15/h4-6H,1-3H3
InChIKeyBCLVCRBQVYBTEM-UHFFFAOYSA-N
MW323.29 g/mol
LogP2.74
Rot. Bonds1

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

(2,2,7-trimethyl-1,3-benzoxazin-4-yl) trifluoromethanesulfonate (PubChem CID 10829731) has the molecular formula C12H12F3NO4S and a molecular weight of 323.29 g/mol. Its IUPAC name is (2,2,7-trimethyl-1,3-benzoxazin-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2,2,7-trimethyl-1,3-benzoxazin-4-yl) trifluoromethanesulfonate
PubChem CID10829731
Molecular FormulaC12H12F3NO4S
Molecular Weight323.29 g/mol
Exact Mass323.04
IUPAC Name(2,2,7-trimethyl-1,3-benzoxazin-4-yl) trifluoromethanesulfonate
SMILESCc1ccc2c(c1)OC(C)(C)N=C2OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H12F3NO4S/c1-7-4-5-8-9(6-7)19-11(2,3)16-10(8)20-21(17,18)12(13,14)15/h4-6H,1-3H3
InChIKeyBCLVCRBQVYBTEM-UHFFFAOYSA-N
XLogP2.74
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(7-ethoxy-2,2-dimethyl-1,3-benzoxazin-4-yl) trifluoromethanesulfonate
CID 10594204
(2,2,6-trimethylchromen-4-yl) trifluoromethanesulfonate
CID 101273068
(1-methoxy-6,6,9-trimethylbenzo[c]chromen-3-yl) trifluoromethanesulfonate
CID 165112761
[2,2-dimethyl-4-(trifluoromethyl)chromen-7-yl] trifluoromethanesulfonate
CID 174600169
(7-tert-butyl-2,2-dimethylchromen-4-yl) trifluoromethanesulfonate
CID 118325079
[4-[3,8-dibromo-6-(4-methylphenyl)benzo[c]chromen-6-yl]phenyl] trifluoromethanesulfonate
CID 88917843
2,2,6-trimethyl-1-benzofuran-3-one
CID 14470623
(2,2-dimethyl-4-phenylchromen-7-yl) trifluoromethanesulfonate
CID 59443090
(2-chloro-5-methylphenyl) trifluoromethanesulfonate
CID 130054801
[3-methyl-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 87426255
[7-[tert-butyl(dimethyl)silyl]oxy-2,2-diethylchromen-4-yl] trifluoromethanesulfonate
CID 59442972
(9-methyl-6,7-dihydro-[1]benzofuro[3,2-d][1]benzoxepin-3-yl) trifluoromethanesulfonate
CID 90225651

Frequently Asked Questions

What is the IUPAC name of (2,2,7-trimethyl-1,3-benzoxazin-4-yl) trifluoromethanesulfonate?
The IUPAC name of (2,2,7-trimethyl-1,3-benzoxazin-4-yl) trifluoromethanesulfonate (CID 10829731) is (2,2,7-trimethyl-1,3-benzoxazin-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2,2,7-trimethyl-1,3-benzoxazin-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (2,2,7-trimethyl-1,3-benzoxazin-4-yl) trifluoromethanesulfonate is Cc1ccc2c(c1)OC(C)(C)N=C2OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (2,2,7-trimethyl-1,3-benzoxazin-4-yl) trifluoromethanesulfonate?
The InChIKey is BCLVCRBQVYBTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4S/c1-7-4-5-8-9(6-7)19-11(2,3)16-10(8)20-21(17,18)12(13,14)15/h4-6H,1-3H3.
What are the key properties of (2,2,7-trimethyl-1,3-benzoxazin-4-yl) trifluoromethanesulfonate?
(2,2,7-trimethyl-1,3-benzoxazin-4-yl) trifluoromethanesulfonate has a molecular weight of 323.29 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,7-trimethyl-1,3-benzoxazin-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 10829731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).