(2,2-dimethyl-4-phenylchromen-7-yl) trifluoromethanesulfonate

C18H15F3O4S — CID 59443090

IUPAC(2,2-dimethyl-4-phenylchromen-7-yl) trifluoromethanesulfonate
SMILESCC1(C)C=C(c2ccccc2)c2ccc(OS(=O)(=O)C(F)(F)F)cc2O1
InChIInChI=1S/C18H15F3O4S/c1-17(2)11-15(12-6-4-3-5-7-12)14-9-8-13(10-16(14)24-17)25-26(22,23)18(19,20)21/h3-11H,1-2H3
InChIKeyRZAAHHNCQJWRHE-UHFFFAOYSA-N
MW384.38 g/mol
LogP4.52
Rot. Bonds3

About (2,2-dimethyl-4-phenylchromen-7-yl) trifluoromethanesulfonate

(2,2-dimethyl-4-phenylchromen-7-yl) trifluoromethanesulfonate (PubChem CID 59443090) has the molecular formula C18H15F3O4S and a molecular weight of 384.38 g/mol. Its IUPAC name is (2,2-dimethyl-4-phenylchromen-7-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2,2-dimethyl-4-phenylchromen-7-yl) trifluoromethanesulfonate
PubChem CID59443090
Molecular FormulaC18H15F3O4S
Molecular Weight384.38 g/mol
Exact Mass384.06
IUPAC Name(2,2-dimethyl-4-phenylchromen-7-yl) trifluoromethanesulfonate
SMILESCC1(C)C=C(c2ccccc2)c2ccc(OS(=O)(=O)C(F)(F)F)cc2O1
InChIInChI=1S/C18H15F3O4S/c1-17(2)11-15(12-6-4-3-5-7-12)14-9-8-13(10-16(14)24-17)25-26(22,23)18(19,20)21/h3-11H,1-2H3
InChIKeyRZAAHHNCQJWRHE-UHFFFAOYSA-N
XLogP4.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 54.52
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 (2,2-dimethyl-4-phenylchromen-7-yl) trifluoromethanesulfonate?
The IUPAC name of (2,2-dimethyl-4-phenylchromen-7-yl) trifluoromethanesulfonate (CID 59443090) is (2,2-dimethyl-4-phenylchromen-7-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2,2-dimethyl-4-phenylchromen-7-yl) trifluoromethanesulfonate?
The canonical SMILES for (2,2-dimethyl-4-phenylchromen-7-yl) trifluoromethanesulfonate is CC1(C)C=C(c2ccccc2)c2ccc(OS(=O)(=O)C(F)(F)F)cc2O1.
What is the InChIKey of (2,2-dimethyl-4-phenylchromen-7-yl) trifluoromethanesulfonate?
The InChIKey is RZAAHHNCQJWRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3O4S/c1-17(2)11-15(12-6-4-3-5-7-12)14-9-8-13(10-16(14)24-17)25-26(22,23)18(19,20)21/h3-11H,1-2H3.
What are the key properties of (2,2-dimethyl-4-phenylchromen-7-yl) trifluoromethanesulfonate?
(2,2-dimethyl-4-phenylchromen-7-yl) trifluoromethanesulfonate has a molecular weight of 384.38 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-4-phenylchromen-7-yl) trifluoromethanesulfonate is sourced from PubChem (CID 59443090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).