(8-methoxyphenanthren-9-yl) trifluoromethanesulfonate

C16H11F3O4S — CID 15466571

IUPAC(8-methoxyphenanthren-9-yl) trifluoromethanesulfonate
SMILESCOc1cccc2c1c(OS(=O)(=O)C(F)(F)F)cc1ccccc12
InChIInChI=1S/C16H11F3O4S/c1-22-13-8-4-7-12-11-6-3-2-5-10(11)9-14(15(12)13)23-24(20,21)16(17,18)19/h2-9H,1H3
InChIKeyCRSMHVHIBSUKML-UHFFFAOYSA-N
MW356.32 g/mol
LogP4.23
Rot. Bonds3

About (8-methoxyphenanthren-9-yl) trifluoromethanesulfonate

(8-methoxyphenanthren-9-yl) trifluoromethanesulfonate (PubChem CID 15466571) has the molecular formula C16H11F3O4S and a molecular weight of 356.32 g/mol. Its IUPAC name is (8-methoxyphenanthren-9-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(8-methoxyphenanthren-9-yl) trifluoromethanesulfonate
PubChem CID15466571
Molecular FormulaC16H11F3O4S
Molecular Weight356.32 g/mol
Exact Mass356.03
IUPAC Name(8-methoxyphenanthren-9-yl) trifluoromethanesulfonate
SMILESCOc1cccc2c1c(OS(=O)(=O)C(F)(F)F)cc1ccccc12
InChIInChI=1S/C16H11F3O4S/c1-22-13-8-4-7-12-11-6-3-2-5-10(11)9-14(15(12)13)23-24(20,21)16(17,18)19/h2-9H,1H3
InChIKeyCRSMHVHIBSUKML-UHFFFAOYSA-N
XLogP4.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.32
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'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 (8-methoxyphenanthren-9-yl) trifluoromethanesulfonate?
The IUPAC name of (8-methoxyphenanthren-9-yl) trifluoromethanesulfonate (CID 15466571) is (8-methoxyphenanthren-9-yl) trifluoromethanesulfonate.
What is the SMILES notation for (8-methoxyphenanthren-9-yl) trifluoromethanesulfonate?
The canonical SMILES for (8-methoxyphenanthren-9-yl) trifluoromethanesulfonate is COc1cccc2c1c(OS(=O)(=O)C(F)(F)F)cc1ccccc12.
What is the InChIKey of (8-methoxyphenanthren-9-yl) trifluoromethanesulfonate?
The InChIKey is CRSMHVHIBSUKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3O4S/c1-22-13-8-4-7-12-11-6-3-2-5-10(11)9-14(15(12)13)23-24(20,21)16(17,18)19/h2-9H,1H3.
What are the key properties of (8-methoxyphenanthren-9-yl) trifluoromethanesulfonate?
(8-methoxyphenanthren-9-yl) trifluoromethanesulfonate has a molecular weight of 356.32 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methoxyphenanthren-9-yl) trifluoromethanesulfonate is sourced from PubChem (CID 15466571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).