(1-methoxy-6,6,9-trimethylbenzo[c]chromen-3-yl) trifluoromethanesulfonate

C18H17F3O5S — CID 165112761

IUPAC(1-methoxy-6,6,9-trimethylbenzo[c]chromen-3-yl) trifluoromethanesulfonate
SMILESCOc1cc(OS(=O)(=O)C(F)(F)F)cc2c1-c1cc(C)ccc1C(C)(C)O2
InChIInChI=1S/C18H17F3O5S/c1-10-5-6-13-12(7-10)16-14(24-4)8-11(9-15(16)25-17(13,2)3)26-27(22,23)18(19,20)21/h5-9H,1-4H3
InChIKeyYBBRJQRALNRWHO-UHFFFAOYSA-N
MW402.39 g/mol
LogP4.53
Rot. Bonds3

About (1-methoxy-6,6,9-trimethylbenzo[c]chromen-3-yl) trifluoromethanesulfonate

(1-methoxy-6,6,9-trimethylbenzo[c]chromen-3-yl) trifluoromethanesulfonate (PubChem CID 165112761) has the molecular formula C18H17F3O5S and a molecular weight of 402.39 g/mol. Its IUPAC name is (1-methoxy-6,6,9-trimethylbenzo[c]chromen-3-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-methoxy-6,6,9-trimethylbenzo[c]chromen-3-yl) trifluoromethanesulfonate
PubChem CID165112761
Molecular FormulaC18H17F3O5S
Molecular Weight402.39 g/mol
Exact Mass402.07
IUPAC Name(1-methoxy-6,6,9-trimethylbenzo[c]chromen-3-yl) trifluoromethanesulfonate
SMILESCOc1cc(OS(=O)(=O)C(F)(F)F)cc2c1-c1cc(C)ccc1C(C)(C)O2
InChIInChI=1S/C18H17F3O5S/c1-10-5-6-13-12(7-10)16-14(24-4)8-11(9-15(16)25-17(13,2)3)26-27(22,23)18(19,20)21/h5-9H,1-4H3
InChIKeyYBBRJQRALNRWHO-UHFFFAOYSA-N
XLogP4.53
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze (1-methoxy-6,6,9-trimethylbenzo[c]chromen-3-yl) trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-methoxy-6,6,9-trimethylbenzo[c]chromen-3-yl) trifluoromethanesulfonate?
The IUPAC name of (1-methoxy-6,6,9-trimethylbenzo[c]chromen-3-yl) trifluoromethanesulfonate (CID 165112761) is (1-methoxy-6,6,9-trimethylbenzo[c]chromen-3-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-methoxy-6,6,9-trimethylbenzo[c]chromen-3-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-methoxy-6,6,9-trimethylbenzo[c]chromen-3-yl) trifluoromethanesulfonate is COc1cc(OS(=O)(=O)C(F)(F)F)cc2c1-c1cc(C)ccc1C(C)(C)O2.
What is the InChIKey of (1-methoxy-6,6,9-trimethylbenzo[c]chromen-3-yl) trifluoromethanesulfonate?
The InChIKey is YBBRJQRALNRWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3O5S/c1-10-5-6-13-12(7-10)16-14(24-4)8-11(9-15(16)25-17(13,2)3)26-27(22,23)18(19,20)21/h5-9H,1-4H3.
What are the key properties of (1-methoxy-6,6,9-trimethylbenzo[c]chromen-3-yl) trifluoromethanesulfonate?
(1-methoxy-6,6,9-trimethylbenzo[c]chromen-3-yl) trifluoromethanesulfonate has a molecular weight of 402.39 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxy-6,6,9-trimethylbenzo[c]chromen-3-yl) trifluoromethanesulfonate is sourced from PubChem (CID 165112761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).