3-(trifluoromethylsulfonyloxy)-4H-chromene-2-carboxylic acid

C11H7F3O6S — CID 90998099

IUPAC3-(trifluoromethylsulfonyloxy)-4H-chromene-2-carboxylic acid
SMILESO=C(O)C1=C(OS(=O)(=O)C(F)(F)F)Cc2ccccc2O1
InChIInChI=1S/C11H7F3O6S/c12-11(13,14)21(17,18)20-8-5-6-3-1-2-4-7(6)19-9(8)10(15)16/h1-4H,5H2,(H,15,16)
InChIKeyKLSZHPGFLPFHGO-UHFFFAOYSA-N
MW324.23 g/mol
LogP1.78
Rot. Bonds3

About 3-(trifluoromethylsulfonyloxy)-4H-chromene-2-carboxylic acid

3-(trifluoromethylsulfonyloxy)-4H-chromene-2-carboxylic acid (PubChem CID 90998099) has the molecular formula C11H7F3O6S and a molecular weight of 324.23 g/mol. Its IUPAC name is 3-(trifluoromethylsulfonyloxy)-4H-chromene-2-carboxylic acid.

Molecular Properties

Compound Name3-(trifluoromethylsulfonyloxy)-4H-chromene-2-carboxylic acid
PubChem CID90998099
Molecular FormulaC11H7F3O6S
Molecular Weight324.23 g/mol
Exact Mass323.99
IUPAC Name3-(trifluoromethylsulfonyloxy)-4H-chromene-2-carboxylic acid
SMILESO=C(O)C1=C(OS(=O)(=O)C(F)(F)F)Cc2ccccc2O1
InChIInChI=1S/C11H7F3O6S/c12-11(13,14)21(17,18)20-8-5-6-3-1-2-4-7(6)19-9(8)10(15)16/h1-4H,5H2,(H,15,16)
InChIKeyKLSZHPGFLPFHGO-UHFFFAOYSA-N
XLogP1.78
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.23
LogP ≤ 51.78
H-Bond Donors ≤ 51
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

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9H-xanthene
CID 7107
2-(9H-xanthen-1-yloxy)benzoic acid
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3,4-dihydro-2H-chromen-2-yl trifluoromethanesulfonate
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2-methoxy-9H-xanthene-1-carboxylic acid
CID 69170212
4-(trifluoromethylsulfonyloxy)phthalic acid
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(2-trimethylsilyl-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate
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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethylsulfonyloxy)-4H-chromene-2-carboxylic acid?
The IUPAC name of 3-(trifluoromethylsulfonyloxy)-4H-chromene-2-carboxylic acid (CID 90998099) is 3-(trifluoromethylsulfonyloxy)-4H-chromene-2-carboxylic acid.
What is the SMILES notation for 3-(trifluoromethylsulfonyloxy)-4H-chromene-2-carboxylic acid?
The canonical SMILES for 3-(trifluoromethylsulfonyloxy)-4H-chromene-2-carboxylic acid is O=C(O)C1=C(OS(=O)(=O)C(F)(F)F)Cc2ccccc2O1.
What is the InChIKey of 3-(trifluoromethylsulfonyloxy)-4H-chromene-2-carboxylic acid?
The InChIKey is KLSZHPGFLPFHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3O6S/c12-11(13,14)21(17,18)20-8-5-6-3-1-2-4-7(6)19-9(8)10(15)16/h1-4H,5H2,(H,15,16).
What are the key properties of 3-(trifluoromethylsulfonyloxy)-4H-chromene-2-carboxylic acid?
3-(trifluoromethylsulfonyloxy)-4H-chromene-2-carboxylic acid has a molecular weight of 324.23 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethylsulfonyloxy)-4H-chromene-2-carboxylic acid is sourced from PubChem (CID 90998099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).