(2-quinolin-2-ylphenanthro[10,9-b]thiophen-9-yl) trifluoromethanesulfonate

C26H14F3NO3S2 — CID 89375699

IUPAC(2-quinolin-2-ylphenanthro[10,9-b]thiophen-9-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(c1)c1ccccc1c1cc(-c3ccc4ccccc4n3)sc21)C(F)(F)F
InChIInChI=1S/C26H14F3NO3S2/c27-26(28,29)35(31,32)33-16-10-11-19-20(13-16)17-6-2-3-7-18(17)21-14-24(34-25(19)21)23-12-9-15-5-1-4-8-22(15)30-23/h1-14H
InChIKeyIWUONFGRGDEYRB-UHFFFAOYSA-N
MW509.53 g/mol
LogP7.65
Rot. Bonds3

About (2-quinolin-2-ylphenanthro[10,9-b]thiophen-9-yl) trifluoromethanesulfonate

(2-quinolin-2-ylphenanthro[10,9-b]thiophen-9-yl) trifluoromethanesulfonate (PubChem CID 89375699) has the molecular formula C26H14F3NO3S2 and a molecular weight of 509.53 g/mol. Its IUPAC name is (2-quinolin-2-ylphenanthro[10,9-b]thiophen-9-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-quinolin-2-ylphenanthro[10,9-b]thiophen-9-yl) trifluoromethanesulfonate
PubChem CID89375699
Molecular FormulaC26H14F3NO3S2
Molecular Weight509.53 g/mol
Exact Mass509.04
IUPAC Name(2-quinolin-2-ylphenanthro[10,9-b]thiophen-9-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(c1)c1ccccc1c1cc(-c3ccc4ccccc4n3)sc21)C(F)(F)F
InChIInChI=1S/C26H14F3NO3S2/c27-26(28,29)35(31,32)33-16-10-11-19-20(13-16)17-6-2-3-7-18(17)21-14-24(34-25(19)21)23-12-9-15-5-1-4-8-22(15)30-23/h1-14H
InChIKeyIWUONFGRGDEYRB-UHFFFAOYSA-N
XLogP7.65
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.53
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (2-quinolin-2-ylphenanthro[10,9-b]thiophen-9-yl) trifluoromethanesulfonate?
The IUPAC name of (2-quinolin-2-ylphenanthro[10,9-b]thiophen-9-yl) trifluoromethanesulfonate (CID 89375699) is (2-quinolin-2-ylphenanthro[10,9-b]thiophen-9-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2-quinolin-2-ylphenanthro[10,9-b]thiophen-9-yl) trifluoromethanesulfonate?
The canonical SMILES for (2-quinolin-2-ylphenanthro[10,9-b]thiophen-9-yl) trifluoromethanesulfonate is O=S(=O)(Oc1ccc2c(c1)c1ccccc1c1cc(-c3ccc4ccccc4n3)sc21)C(F)(F)F.
What is the InChIKey of (2-quinolin-2-ylphenanthro[10,9-b]thiophen-9-yl) trifluoromethanesulfonate?
The InChIKey is IWUONFGRGDEYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14F3NO3S2/c27-26(28,29)35(31,32)33-16-10-11-19-20(13-16)17-6-2-3-7-18(17)21-14-24(34-25(19)21)23-12-9-15-5-1-4-8-22(15)30-23/h1-14H.
What are the key properties of (2-quinolin-2-ylphenanthro[10,9-b]thiophen-9-yl) trifluoromethanesulfonate?
(2-quinolin-2-ylphenanthro[10,9-b]thiophen-9-yl) trifluoromethanesulfonate has a molecular weight of 509.53 g/mol, XLogP of 7.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-quinolin-2-ylphenanthro[10,9-b]thiophen-9-yl) trifluoromethanesulfonate is sourced from PubChem (CID 89375699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).