(1-butyl-3-methylpyrrol-2-yl) trifluoromethanesulfonate

C10H14F3NO3S — CID 87145334

IUPAC(1-butyl-3-methylpyrrol-2-yl) trifluoromethanesulfonate
SMILESCCCCn1ccc(C)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H14F3NO3S/c1-3-4-6-14-7-5-8(2)9(14)17-18(15,16)10(11,12)13/h5,7H,3-4,6H2,1-2H3
InChIKeyWBHQUNDKKOCIGA-UHFFFAOYSA-N
MW285.29 g/mol
LogP2.83
Rot. Bonds5

About (1-butyl-3-methylpyrrol-2-yl) trifluoromethanesulfonate

(1-butyl-3-methylpyrrol-2-yl) trifluoromethanesulfonate (PubChem CID 87145334) has the molecular formula C10H14F3NO3S and a molecular weight of 285.29 g/mol. Its IUPAC name is (1-butyl-3-methylpyrrol-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-butyl-3-methylpyrrol-2-yl) trifluoromethanesulfonate
PubChem CID87145334
Molecular FormulaC10H14F3NO3S
Molecular Weight285.29 g/mol
Exact Mass285.06
IUPAC Name(1-butyl-3-methylpyrrol-2-yl) trifluoromethanesulfonate
SMILESCCCCn1ccc(C)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H14F3NO3S/c1-3-4-6-14-7-5-8(2)9(14)17-18(15,16)10(11,12)13/h5,7H,3-4,6H2,1-2H3
InChIKeyWBHQUNDKKOCIGA-UHFFFAOYSA-N
XLogP2.83
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 52.83
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'}

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Frequently Asked Questions

What is the IUPAC name of (1-butyl-3-methylpyrrol-2-yl) trifluoromethanesulfonate?
The IUPAC name of (1-butyl-3-methylpyrrol-2-yl) trifluoromethanesulfonate (CID 87145334) is (1-butyl-3-methylpyrrol-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-butyl-3-methylpyrrol-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-butyl-3-methylpyrrol-2-yl) trifluoromethanesulfonate is CCCCn1ccc(C)c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (1-butyl-3-methylpyrrol-2-yl) trifluoromethanesulfonate?
The InChIKey is WBHQUNDKKOCIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO3S/c1-3-4-6-14-7-5-8(2)9(14)17-18(15,16)10(11,12)13/h5,7H,3-4,6H2,1-2H3.
What are the key properties of (1-butyl-3-methylpyrrol-2-yl) trifluoromethanesulfonate?
(1-butyl-3-methylpyrrol-2-yl) trifluoromethanesulfonate has a molecular weight of 285.29 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyl-3-methylpyrrol-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 87145334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).