4-(3-methyl-2H-pyridin-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonic acid

C11H18F3NO6S2 — CID 175072157

IUPAC4-(3-methyl-2H-pyridin-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonic acid
SMILESCC1=CC=CN(CCCCS(=O)(=O)O)C1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C10H17NO3S.CHF3O3S/c1-10-5-4-7-11(9-10)6-2-3-8-15(12,13)14;2-1(3,4)8(5,6)7/h4-5,7H,2-3,6,8-9H2,1H3,(H,12,13,14);(H,5,6,7)
InChIKeyGFQOXLNBKVZTLP-UHFFFAOYSA-N
MW381.39 g/mol
LogP1.82
Rot. Bonds5

About 4-(3-methyl-2H-pyridin-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonic acid

4-(3-methyl-2H-pyridin-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonic acid (PubChem CID 175072157) has the molecular formula C11H18F3NO6S2 and a molecular weight of 381.39 g/mol. Its IUPAC name is 4-(3-methyl-2H-pyridin-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name4-(3-methyl-2H-pyridin-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonic acid
PubChem CID175072157
Molecular FormulaC11H18F3NO6S2
Molecular Weight381.39 g/mol
Exact Mass381.05
IUPAC Name4-(3-methyl-2H-pyridin-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonic acid
SMILESCC1=CC=CN(CCCCS(=O)(=O)O)C1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C10H17NO3S.CHF3O3S/c1-10-5-4-7-11(9-10)6-2-3-8-15(12,13)14;2-1(3,4)8(5,6)7/h4-5,7H,2-3,6,8-9H2,1H3,(H,12,13,14);(H,5,6,7)
InChIKeyGFQOXLNBKVZTLP-UHFFFAOYSA-N
XLogP1.82
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 51.82
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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Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-2H-pyridin-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonic acid?
The IUPAC name of 4-(3-methyl-2H-pyridin-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonic acid (CID 175072157) is 4-(3-methyl-2H-pyridin-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonic acid.
What is the SMILES notation for 4-(3-methyl-2H-pyridin-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonic acid?
The canonical SMILES for 4-(3-methyl-2H-pyridin-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonic acid is CC1=CC=CN(CCCCS(=O)(=O)O)C1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 4-(3-methyl-2H-pyridin-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonic acid?
The InChIKey is GFQOXLNBKVZTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3S.CHF3O3S/c1-10-5-4-7-11(9-10)6-2-3-8-15(12,13)14;2-1(3,4)8(5,6)7/h4-5,7H,2-3,6,8-9H2,1H3,(H,12,13,14);(H,5,6,7).
What are the key properties of 4-(3-methyl-2H-pyridin-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonic acid?
4-(3-methyl-2H-pyridin-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonic acid has a molecular weight of 381.39 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-2H-pyridin-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonic acid is sourced from PubChem (CID 175072157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).