(2,3-dimethyl-2H-chromen-4-yl) trifluoromethanesulfonate

C12H11F3O4S — CID 18337476

IUPAC(2,3-dimethyl-2H-chromen-4-yl) trifluoromethanesulfonate
SMILESCC1=C(OS(=O)(=O)C(F)(F)F)c2ccccc2OC1C
InChIInChI=1S/C12H11F3O4S/c1-7-8(2)18-10-6-4-3-5-9(10)11(7)19-20(16,17)12(13,14)15/h3-6,8H,1-2H3
InChIKeyCWFQAVNBKPSCFH-UHFFFAOYSA-N
MW308.28 g/mol
LogP3.06
Rot. Bonds2

About (2,3-dimethyl-2H-chromen-4-yl) trifluoromethanesulfonate

(2,3-dimethyl-2H-chromen-4-yl) trifluoromethanesulfonate (PubChem CID 18337476) has the molecular formula C12H11F3O4S and a molecular weight of 308.28 g/mol. Its IUPAC name is (2,3-dimethyl-2H-chromen-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2,3-dimethyl-2H-chromen-4-yl) trifluoromethanesulfonate
PubChem CID18337476
Molecular FormulaC12H11F3O4S
Molecular Weight308.28 g/mol
Exact Mass308.03
IUPAC Name(2,3-dimethyl-2H-chromen-4-yl) trifluoromethanesulfonate
SMILESCC1=C(OS(=O)(=O)C(F)(F)F)c2ccccc2OC1C
InChIInChI=1S/C12H11F3O4S/c1-7-8(2)18-10-6-4-3-5-9(10)11(7)19-20(16,17)12(13,14)15/h3-6,8H,1-2H3
InChIKeyCWFQAVNBKPSCFH-UHFFFAOYSA-N
XLogP3.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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CID 118458343
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CID 57386888
4-[4-Methyl-2-(trifluoromethyl)phenoxy]oxane
CID 58071957
alpha,alpha,beta,beta-Tetrafluoro-2-methylphenetole
CID 2776650
6,8-difluoro-2H-chromene
CID 45043272
[6-[[2-(Trifluoromethyl)phenoxy]methyl]dithiin-3-yl]methanol
CID 462632
Trifluoro-methanesulfonic acid 5-methoxy-2-oxo-2h-chromen-4-yl ester
CID 10567970
1-Ethenyl-2-[1,1,2-trifluoro-2-(heptafluoropropoxy)ethoxy]benzene
CID 14618899
2-methyl-2H-1-benzopyran
CID 10986378
4-(Trifluoromethylsulfonyloxy)coumarin
CID 11000869
(2-Oxochromen-4-yl) methanesulfonate
CID 317656
2-{[2-(Trifluoromethyl)phenoxy]methyl}oxirane
CID 12619670

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethyl-2H-chromen-4-yl) trifluoromethanesulfonate?
The IUPAC name of (2,3-dimethyl-2H-chromen-4-yl) trifluoromethanesulfonate (CID 18337476) is (2,3-dimethyl-2H-chromen-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2,3-dimethyl-2H-chromen-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (2,3-dimethyl-2H-chromen-4-yl) trifluoromethanesulfonate is CC1=C(OS(=O)(=O)C(F)(F)F)c2ccccc2OC1C.
What is the InChIKey of (2,3-dimethyl-2H-chromen-4-yl) trifluoromethanesulfonate?
The InChIKey is CWFQAVNBKPSCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O4S/c1-7-8(2)18-10-6-4-3-5-9(10)11(7)19-20(16,17)12(13,14)15/h3-6,8H,1-2H3.
What are the key properties of (2,3-dimethyl-2H-chromen-4-yl) trifluoromethanesulfonate?
(2,3-dimethyl-2H-chromen-4-yl) trifluoromethanesulfonate has a molecular weight of 308.28 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethyl-2H-chromen-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 18337476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).