2H-chromen-4-yl trifluoromethanesulfonate

C10H7F3O4S — CID 10901982

IUPAC2H-chromen-4-yl trifluoromethanesulfonate
SMILESO=S(=O)(OC1=CCOc2ccccc21)C(F)(F)F
InChIInChI=1S/C10H7F3O4S/c11-10(12,13)18(14,15)17-9-5-6-16-8-4-2-1-3-7(8)9/h1-5H,6H2
InChIKeyVICHJWXAURHGHH-UHFFFAOYSA-N
MW280.22 g/mol
LogP2.29
Rot. Bonds2

About 2H-chromen-4-yl trifluoromethanesulfonate

2H-chromen-4-yl trifluoromethanesulfonate (PubChem CID 10901982) has the molecular formula C10H7F3O4S and a molecular weight of 280.22 g/mol. Its IUPAC name is 2H-chromen-4-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name2H-chromen-4-yl trifluoromethanesulfonate
PubChem CID10901982
Molecular FormulaC10H7F3O4S
Molecular Weight280.22 g/mol
Exact Mass280.00
IUPAC Name2H-chromen-4-yl trifluoromethanesulfonate
SMILESO=S(=O)(OC1=CCOc2ccccc21)C(F)(F)F
InChIInChI=1S/C10H7F3O4S/c11-10(12,13)18(14,15)17-9-5-6-16-8-4-2-1-3-7(8)9/h1-5H,6H2
InChIKeyVICHJWXAURHGHH-UHFFFAOYSA-N
XLogP2.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.22
LogP ≤ 52.29
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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Frequently Asked Questions

What is the IUPAC name of 2H-chromen-4-yl trifluoromethanesulfonate?
The IUPAC name of 2H-chromen-4-yl trifluoromethanesulfonate (CID 10901982) is 2H-chromen-4-yl trifluoromethanesulfonate.
What is the SMILES notation for 2H-chromen-4-yl trifluoromethanesulfonate?
The canonical SMILES for 2H-chromen-4-yl trifluoromethanesulfonate is O=S(=O)(OC1=CCOc2ccccc21)C(F)(F)F.
What is the InChIKey of 2H-chromen-4-yl trifluoromethanesulfonate?
The InChIKey is VICHJWXAURHGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3O4S/c11-10(12,13)18(14,15)17-9-5-6-16-8-4-2-1-3-7(8)9/h1-5H,6H2.
What are the key properties of 2H-chromen-4-yl trifluoromethanesulfonate?
2H-chromen-4-yl trifluoromethanesulfonate has a molecular weight of 280.22 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-chromen-4-yl trifluoromethanesulfonate is sourced from PubChem (CID 10901982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).