4-(2-methylpyrrolidin-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonic acid

C10H20F3NO6S2 — CID 175076028

IUPAC4-(2-methylpyrrolidin-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonic acid
SMILESCC1CCCN1CCCCS(=O)(=O)O.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C9H19NO3S.CHF3O3S/c1-9-5-4-7-10(9)6-2-3-8-14(11,12)13;2-1(3,4)8(5,6)7/h9H,2-8H2,1H3,(H,11,12,13);(H,5,6,7)
InChIKeyISMZJERKCLBLSO-UHFFFAOYSA-N
MW371.40 g/mol
LogP1.53
Rot. Bonds5

About 4-(2-methylpyrrolidin-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonic acid

4-(2-methylpyrrolidin-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonic acid (PubChem CID 175076028) has the molecular formula C10H20F3NO6S2 and a molecular weight of 371.40 g/mol. Its IUPAC name is 4-(2-methylpyrrolidin-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name4-(2-methylpyrrolidin-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonic acid
PubChem CID175076028
Molecular FormulaC10H20F3NO6S2
Molecular Weight371.40 g/mol
Exact Mass371.07
IUPAC Name4-(2-methylpyrrolidin-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonic acid
SMILESCC1CCCN1CCCCS(=O)(=O)O.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C9H19NO3S.CHF3O3S/c1-9-5-4-7-10(9)6-2-3-8-14(11,12)13;2-1(3,4)8(5,6)7/h9H,2-8H2,1H3,(H,11,12,13);(H,5,6,7)
InChIKeyISMZJERKCLBLSO-UHFFFAOYSA-N
XLogP1.53
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

1-heptyl-2-methylpyrrolidine;methanesulfonic acid
CID 175584058
1-dodecyl-2-methylpiperidine;methanesulfonic acid
CID 175583651
2-ethyl-1-hexylpyrrolidine;trifluoromethanesulfonic acid
CID 175583880
6-[(2R)-2-methylpyrrolidin-1-yl]hexanoic acid
CID 174674444
1,2-dibutylpyrrolidine;trifluoromethanesulfonic acid
CID 175849542
3-(2-methylpiperidin-1-yl)propane-1-sulfonyl chloride
CID 102548986
1-(5-chloropentyl)-2-methylpyrrolidine
CID 61288938
1-ethyl-2-methylpyrrolidine;methanesulfonic acid
CID 175583828
9-(2-methylpyrrolidin-1-yl)nonane-1-thiol
CID 105343993
1-decyl-2-propylpiperidine;trifluoromethanesulfonic acid
CID 175874740
1-butyl-2-methylpyrrolidine;hydrobromide
CID 174642317
N-[3-(2-methylpiperidin-1-yl)propyl]cyclopropanecarboxamide
CID 60668524

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpyrrolidin-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonic acid?
The IUPAC name of 4-(2-methylpyrrolidin-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonic acid (CID 175076028) is 4-(2-methylpyrrolidin-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonic acid.
What is the SMILES notation for 4-(2-methylpyrrolidin-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonic acid?
The canonical SMILES for 4-(2-methylpyrrolidin-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonic acid is CC1CCCN1CCCCS(=O)(=O)O.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 4-(2-methylpyrrolidin-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonic acid?
The InChIKey is ISMZJERKCLBLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S.CHF3O3S/c1-9-5-4-7-10(9)6-2-3-8-14(11,12)13;2-1(3,4)8(5,6)7/h9H,2-8H2,1H3,(H,11,12,13);(H,5,6,7).
What are the key properties of 4-(2-methylpyrrolidin-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonic acid?
4-(2-methylpyrrolidin-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonic acid has a molecular weight of 371.40 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpyrrolidin-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonic acid is sourced from PubChem (CID 175076028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).