(2-but-3-ynyl-6-methoxyphenyl) trifluoromethanesulfonate

C12H11F3O4S — CID 86018309

IUPAC(2-but-3-ynyl-6-methoxyphenyl) trifluoromethanesulfonate
SMILESC#CCCc1cccc(OC)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H11F3O4S/c1-3-4-6-9-7-5-8-10(18-2)11(9)19-20(16,17)12(13,14)15/h1,5,7-8H,4,6H2,2H3
InChIKeyNJXDNZQKVWHATK-UHFFFAOYSA-N
MW308.28 g/mol
LogP2.49
Rot. Bonds5

About (2-but-3-ynyl-6-methoxyphenyl) trifluoromethanesulfonate

(2-but-3-ynyl-6-methoxyphenyl) trifluoromethanesulfonate (PubChem CID 86018309) has the molecular formula C12H11F3O4S and a molecular weight of 308.28 g/mol. Its IUPAC name is (2-but-3-ynyl-6-methoxyphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-but-3-ynyl-6-methoxyphenyl) trifluoromethanesulfonate
PubChem CID86018309
Molecular FormulaC12H11F3O4S
Molecular Weight308.28 g/mol
Exact Mass308.03
IUPAC Name(2-but-3-ynyl-6-methoxyphenyl) trifluoromethanesulfonate
SMILESC#CCCc1cccc(OC)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H11F3O4S/c1-3-4-6-9-7-5-8-10(18-2)11(9)19-20(16,17)12(13,14)15/h1,5,7-8H,4,6H2,2H3
InChIKeyNJXDNZQKVWHATK-UHFFFAOYSA-N
XLogP2.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-but-3-ynyl-6-methoxyphenyl) trifluoromethanesulfonate?
The IUPAC name of (2-but-3-ynyl-6-methoxyphenyl) trifluoromethanesulfonate (CID 86018309) is (2-but-3-ynyl-6-methoxyphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (2-but-3-ynyl-6-methoxyphenyl) trifluoromethanesulfonate?
The canonical SMILES for (2-but-3-ynyl-6-methoxyphenyl) trifluoromethanesulfonate is C#CCCc1cccc(OC)c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (2-but-3-ynyl-6-methoxyphenyl) trifluoromethanesulfonate?
The InChIKey is NJXDNZQKVWHATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O4S/c1-3-4-6-9-7-5-8-10(18-2)11(9)19-20(16,17)12(13,14)15/h1,5,7-8H,4,6H2,2H3.
What are the key properties of (2-but-3-ynyl-6-methoxyphenyl) trifluoromethanesulfonate?
(2-but-3-ynyl-6-methoxyphenyl) trifluoromethanesulfonate has a molecular weight of 308.28 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-but-3-ynyl-6-methoxyphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 86018309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).