4-(1-methylpyrrolidin-3-yl)butane-1-sulfonic acid;trifluoromethanesulfonic acid

C10H20F3NO6S2 — CID 171932699

IUPAC4-(1-methylpyrrolidin-3-yl)butane-1-sulfonic acid;trifluoromethanesulfonic acid
SMILESCN1CCC(CCCCS(=O)(=O)O)C1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C9H19NO3S.CHF3O3S/c1-10-6-5-9(8-10)4-2-3-7-14(11,12)13;2-1(3,4)8(5,6)7/h9H,2-8H2,1H3,(H,11,12,13);(H,5,6,7)
InChIKeyZBGOXRHULIPOPA-UHFFFAOYSA-N
MW371.40 g/mol
LogP1.39
Rot. Bonds5

About 4-(1-methylpyrrolidin-3-yl)butane-1-sulfonic acid;trifluoromethanesulfonic acid

4-(1-methylpyrrolidin-3-yl)butane-1-sulfonic acid;trifluoromethanesulfonic acid (PubChem CID 171932699) has the molecular formula C10H20F3NO6S2 and a molecular weight of 371.40 g/mol. Its IUPAC name is 4-(1-methylpyrrolidin-3-yl)butane-1-sulfonic acid;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name4-(1-methylpyrrolidin-3-yl)butane-1-sulfonic acid;trifluoromethanesulfonic acid
PubChem CID171932699
Molecular FormulaC10H20F3NO6S2
Molecular Weight371.40 g/mol
Exact Mass371.07
IUPAC Name4-(1-methylpyrrolidin-3-yl)butane-1-sulfonic acid;trifluoromethanesulfonic acid
SMILESCN1CCC(CCCCS(=O)(=O)O)C1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C9H19NO3S.CHF3O3S/c1-10-6-5-9(8-10)4-2-3-7-14(11,12)13;2-1(3,4)8(5,6)7/h9H,2-8H2,1H3,(H,11,12,13);(H,5,6,7)
InChIKeyZBGOXRHULIPOPA-UHFFFAOYSA-N
XLogP1.39
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 ≤ 51.39
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

4-(1-Methylpyrrolidin-1-ium-3-yl)butane-1-sulfonic acid;trifluoromethanesulfonate
CID 87059974
Trifluoromethylsulfonyl 4-(1-methylpyrrolidin-3-yl)butane-1-sulfonate
CID 87059975
3-(1-Methylpyrrolidin-1-ium-3-yl)propane-1-sulfonic acid;trifluoromethanesulfonate
CID 87060020
Trifluoromethylsulfonyl 3-(1-methylpyrrolidin-3-yl)propane-1-sulfonate
CID 87060022
5-[Butyl(2-ethylhexyl)sulfamoyl]-4,4-difluoroheptane-3-sulfonic acid
CID 89153415
4,4-Difluoro-5-methyl-5-pyrrolidin-1-ylsulfonylheptane-3-sulfonic acid
CID 89153452
4,4-Difluoro-5-pyrrolidin-1-ylsulfonylheptane-3-sulfonic acid
CID 89153455
3-Ethyl-4,4-difluoro-5-methyl-5-pyrrolidin-1-ylsulfonylheptane-3-sulfonic acid
CID 89153474
4-(1-Methylpyrrolidin-3-yl)butane-1-sulfonic acid;2,2,2-trifluoroacetic acid
CID 171932691
3-(1-Methylpyrrolidin-3-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid
CID 171932701
1-Methyl-3-octylpyrrolidine;trifluoromethanesulfonic acid
CID 173921649
3-Ethyl-1-hexylpyrrolidine;trifluoromethanesulfonic acid
CID 175583455

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpyrrolidin-3-yl)butane-1-sulfonic acid;trifluoromethanesulfonic acid?
The IUPAC name of 4-(1-methylpyrrolidin-3-yl)butane-1-sulfonic acid;trifluoromethanesulfonic acid (CID 171932699) is 4-(1-methylpyrrolidin-3-yl)butane-1-sulfonic acid;trifluoromethanesulfonic acid.
What is the SMILES notation for 4-(1-methylpyrrolidin-3-yl)butane-1-sulfonic acid;trifluoromethanesulfonic acid?
The canonical SMILES for 4-(1-methylpyrrolidin-3-yl)butane-1-sulfonic acid;trifluoromethanesulfonic acid is CN1CCC(CCCCS(=O)(=O)O)C1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 4-(1-methylpyrrolidin-3-yl)butane-1-sulfonic acid;trifluoromethanesulfonic acid?
The InChIKey is ZBGOXRHULIPOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S.CHF3O3S/c1-10-6-5-9(8-10)4-2-3-7-14(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-(1-methylpyrrolidin-3-yl)butane-1-sulfonic acid;trifluoromethanesulfonic acid?
4-(1-methylpyrrolidin-3-yl)butane-1-sulfonic acid;trifluoromethanesulfonic acid has a molecular weight of 371.40 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyrrolidin-3-yl)butane-1-sulfonic acid;trifluoromethanesulfonic acid is sourced from PubChem (CID 171932699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).