2-oxo-4-(trifluoromethyl)chromene-6-sulfonic acid

C10H5F3O5S — CID 22055317

IUPAC2-oxo-4-(trifluoromethyl)chromene-6-sulfonic acid
SMILESO=c1cc(C(F)(F)F)c2cc(S(=O)(=O)O)ccc2o1
InChIInChI=1S/C10H5F3O5S/c11-10(12,13)7-4-9(14)18-8-2-1-5(3-6(7)8)19(15,16)17/h1-4H,(H,15,16,17)
InChIKeySQVYPLCWEAAQNN-UHFFFAOYSA-N
MW294.21 g/mol
LogP2.06
Rot. Bonds1

About 2-oxo-4-(trifluoromethyl)chromene-6-sulfonic acid

2-oxo-4-(trifluoromethyl)chromene-6-sulfonic acid (PubChem CID 22055317) has the molecular formula C10H5F3O5S and a molecular weight of 294.21 g/mol. Its IUPAC name is 2-oxo-4-(trifluoromethyl)chromene-6-sulfonic acid.

Molecular Properties

Compound Name2-oxo-4-(trifluoromethyl)chromene-6-sulfonic acid
PubChem CID22055317
Molecular FormulaC10H5F3O5S
Molecular Weight294.21 g/mol
Exact Mass293.98
IUPAC Name2-oxo-4-(trifluoromethyl)chromene-6-sulfonic acid
SMILESO=c1cc(C(F)(F)F)c2cc(S(=O)(=O)O)ccc2o1
InChIInChI=1S/C10H5F3O5S/c11-10(12,13)7-4-9(14)18-8-2-1-5(3-6(7)8)19(15,16)17/h1-4H,(H,15,16,17)
InChIKeySQVYPLCWEAAQNN-UHFFFAOYSA-N
XLogP2.06
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.21
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-4-(trifluoromethyl)chromene-6-sulfonic acid?
The IUPAC name of 2-oxo-4-(trifluoromethyl)chromene-6-sulfonic acid (CID 22055317) is 2-oxo-4-(trifluoromethyl)chromene-6-sulfonic acid.
What is the SMILES notation for 2-oxo-4-(trifluoromethyl)chromene-6-sulfonic acid?
The canonical SMILES for 2-oxo-4-(trifluoromethyl)chromene-6-sulfonic acid is O=c1cc(C(F)(F)F)c2cc(S(=O)(=O)O)ccc2o1.
What is the InChIKey of 2-oxo-4-(trifluoromethyl)chromene-6-sulfonic acid?
The InChIKey is SQVYPLCWEAAQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3O5S/c11-10(12,13)7-4-9(14)18-8-2-1-5(3-6(7)8)19(15,16)17/h1-4H,(H,15,16,17).
What are the key properties of 2-oxo-4-(trifluoromethyl)chromene-6-sulfonic acid?
2-oxo-4-(trifluoromethyl)chromene-6-sulfonic acid has a molecular weight of 294.21 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-4-(trifluoromethyl)chromene-6-sulfonic acid is sourced from PubChem (CID 22055317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).