trifluoromethylsulfonyl 4-(1-methylpyrrolidin-3-yl)butane-1-sulfonate

C10H18F3NO5S2 — CID 87059975

IUPACtrifluoromethylsulfonyl 4-(1-methylpyrrolidin-3-yl)butane-1-sulfonate
SMILESCN1CCC(CCCCS(=O)(=O)OS(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C10H18F3NO5S2/c1-14-6-5-9(8-14)4-2-3-7-20(15,16)19-21(17,18)10(11,12)13/h9H,2-8H2,1H3
InChIKeyPJIWICXKHXWHAP-UHFFFAOYSA-N
MW353.38 g/mol
LogP1.30
Rot. Bonds7

About trifluoromethylsulfonyl 4-(1-methylpyrrolidin-3-yl)butane-1-sulfonate

trifluoromethylsulfonyl 4-(1-methylpyrrolidin-3-yl)butane-1-sulfonate (PubChem CID 87059975) has the molecular formula C10H18F3NO5S2 and a molecular weight of 353.38 g/mol. Its IUPAC name is trifluoromethylsulfonyl 4-(1-methylpyrrolidin-3-yl)butane-1-sulfonate.

Molecular Properties

Compound Nametrifluoromethylsulfonyl 4-(1-methylpyrrolidin-3-yl)butane-1-sulfonate
PubChem CID87059975
Molecular FormulaC10H18F3NO5S2
Molecular Weight353.38 g/mol
Exact Mass353.06
IUPAC Nametrifluoromethylsulfonyl 4-(1-methylpyrrolidin-3-yl)butane-1-sulfonate
SMILESCN1CCC(CCCCS(=O)(=O)OS(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C10H18F3NO5S2/c1-14-6-5-9(8-14)4-2-3-7-20(15,16)19-21(17,18)10(11,12)13/h9H,2-8H2,1H3
InChIKeyPJIWICXKHXWHAP-UHFFFAOYSA-N
XLogP1.30
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trifluoromethylsulfonyl 4-(1-methylpyrrolidin-3-yl)butane-1-sulfonate?
The IUPAC name of trifluoromethylsulfonyl 4-(1-methylpyrrolidin-3-yl)butane-1-sulfonate (CID 87059975) is trifluoromethylsulfonyl 4-(1-methylpyrrolidin-3-yl)butane-1-sulfonate.
What is the SMILES notation for trifluoromethylsulfonyl 4-(1-methylpyrrolidin-3-yl)butane-1-sulfonate?
The canonical SMILES for trifluoromethylsulfonyl 4-(1-methylpyrrolidin-3-yl)butane-1-sulfonate is CN1CCC(CCCCS(=O)(=O)OS(=O)(=O)C(F)(F)F)C1.
What is the InChIKey of trifluoromethylsulfonyl 4-(1-methylpyrrolidin-3-yl)butane-1-sulfonate?
The InChIKey is PJIWICXKHXWHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO5S2/c1-14-6-5-9(8-14)4-2-3-7-20(15,16)19-21(17,18)10(11,12)13/h9H,2-8H2,1H3.
What are the key properties of trifluoromethylsulfonyl 4-(1-methylpyrrolidin-3-yl)butane-1-sulfonate?
trifluoromethylsulfonyl 4-(1-methylpyrrolidin-3-yl)butane-1-sulfonate has a molecular weight of 353.38 g/mol, XLogP of 1.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethylsulfonyl 4-(1-methylpyrrolidin-3-yl)butane-1-sulfonate is sourced from PubChem (CID 87059975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).