(6-methoxyphenanthren-9-yl) trifluoromethanesulfonate

C16H11F3O4S — CID 15466564

IUPAC(6-methoxyphenanthren-9-yl) trifluoromethanesulfonate
SMILESCOc1ccc2c(OS(=O)(=O)C(F)(F)F)cc3ccccc3c2c1
InChIInChI=1S/C16H11F3O4S/c1-22-11-6-7-13-14(9-11)12-5-3-2-4-10(12)8-15(13)23-24(20,21)16(17,18)19/h2-9H,1H3
InChIKeyCSUGXVMTSBCDHH-UHFFFAOYSA-N
MW356.32 g/mol
LogP4.23
Rot. Bonds3

About (6-methoxyphenanthren-9-yl) trifluoromethanesulfonate

(6-methoxyphenanthren-9-yl) trifluoromethanesulfonate (PubChem CID 15466564) has the molecular formula C16H11F3O4S and a molecular weight of 356.32 g/mol. Its IUPAC name is (6-methoxyphenanthren-9-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(6-methoxyphenanthren-9-yl) trifluoromethanesulfonate
PubChem CID15466564
Molecular FormulaC16H11F3O4S
Molecular Weight356.32 g/mol
Exact Mass356.03
IUPAC Name(6-methoxyphenanthren-9-yl) trifluoromethanesulfonate
SMILESCOc1ccc2c(OS(=O)(=O)C(F)(F)F)cc3ccccc3c2c1
InChIInChI=1S/C16H11F3O4S/c1-22-11-6-7-13-14(9-11)12-5-3-2-4-10(12)8-15(13)23-24(20,21)16(17,18)19/h2-9H,1H3
InChIKeyCSUGXVMTSBCDHH-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 (6-methoxyphenanthren-9-yl) trifluoromethanesulfonate?
The IUPAC name of (6-methoxyphenanthren-9-yl) trifluoromethanesulfonate (CID 15466564) is (6-methoxyphenanthren-9-yl) trifluoromethanesulfonate.
What is the SMILES notation for (6-methoxyphenanthren-9-yl) trifluoromethanesulfonate?
The canonical SMILES for (6-methoxyphenanthren-9-yl) trifluoromethanesulfonate is COc1ccc2c(OS(=O)(=O)C(F)(F)F)cc3ccccc3c2c1.
What is the InChIKey of (6-methoxyphenanthren-9-yl) trifluoromethanesulfonate?
The InChIKey is CSUGXVMTSBCDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3O4S/c1-22-11-6-7-13-14(9-11)12-5-3-2-4-10(12)8-15(13)23-24(20,21)16(17,18)19/h2-9H,1H3.
What are the key properties of (6-methoxyphenanthren-9-yl) trifluoromethanesulfonate?
(6-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 (6-methoxyphenanthren-9-yl) trifluoromethanesulfonate is sourced from PubChem (CID 15466564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).