(1-methyl-7-propan-2-ylphenanthren-9-yl) trifluoromethanesulfonate

C19H17F3O3S — CID 175484363

IUPAC(1-methyl-7-propan-2-ylphenanthren-9-yl) trifluoromethanesulfonate
SMILESCc1cccc2c1cc(OS(=O)(=O)C(F)(F)F)c1cc(C(C)C)ccc12
InChIInChI=1S/C19H17F3O3S/c1-11(2)13-7-8-15-14-6-4-5-12(3)16(14)10-18(17(15)9-13)25-26(23,24)19(20,21)22/h4-11H,1-3H3
InChIKeyNJUWSKQGEQRTSL-UHFFFAOYSA-N
MW382.40 g/mol
LogP5.65
Rot. Bonds3

About (1-methyl-7-propan-2-ylphenanthren-9-yl) trifluoromethanesulfonate

(1-methyl-7-propan-2-ylphenanthren-9-yl) trifluoromethanesulfonate (PubChem CID 175484363) has the molecular formula C19H17F3O3S and a molecular weight of 382.40 g/mol. Its IUPAC name is (1-methyl-7-propan-2-ylphenanthren-9-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-methyl-7-propan-2-ylphenanthren-9-yl) trifluoromethanesulfonate
PubChem CID175484363
Molecular FormulaC19H17F3O3S
Molecular Weight382.40 g/mol
Exact Mass382.09
IUPAC Name(1-methyl-7-propan-2-ylphenanthren-9-yl) trifluoromethanesulfonate
SMILESCc1cccc2c1cc(OS(=O)(=O)C(F)(F)F)c1cc(C(C)C)ccc12
InChIInChI=1S/C19H17F3O3S/c1-11(2)13-7-8-15-14-6-4-5-12(3)16(14)10-18(17(15)9-13)25-26(23,24)19(20,21)22/h4-11H,1-3H3
InChIKeyNJUWSKQGEQRTSL-UHFFFAOYSA-N
XLogP5.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.40
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (1-methyl-7-propan-2-ylphenanthren-9-yl) trifluoromethanesulfonate?
The IUPAC name of (1-methyl-7-propan-2-ylphenanthren-9-yl) trifluoromethanesulfonate (CID 175484363) is (1-methyl-7-propan-2-ylphenanthren-9-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-methyl-7-propan-2-ylphenanthren-9-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-methyl-7-propan-2-ylphenanthren-9-yl) trifluoromethanesulfonate is Cc1cccc2c1cc(OS(=O)(=O)C(F)(F)F)c1cc(C(C)C)ccc12.
What is the InChIKey of (1-methyl-7-propan-2-ylphenanthren-9-yl) trifluoromethanesulfonate?
The InChIKey is NJUWSKQGEQRTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3O3S/c1-11(2)13-7-8-15-14-6-4-5-12(3)16(14)10-18(17(15)9-13)25-26(23,24)19(20,21)22/h4-11H,1-3H3.
What are the key properties of (1-methyl-7-propan-2-ylphenanthren-9-yl) trifluoromethanesulfonate?
(1-methyl-7-propan-2-ylphenanthren-9-yl) trifluoromethanesulfonate has a molecular weight of 382.40 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-7-propan-2-ylphenanthren-9-yl) trifluoromethanesulfonate is sourced from PubChem (CID 175484363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).