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

C9H19NO3S — CID 87059945

IUPAC4-(1-methylpyrrolidin-3-yl)butane-1-sulfonic acid
SMILESCN1CCC(CCCCS(=O)(=O)O)C1
InChIInChI=1S/C9H19NO3S/c1-10-6-5-9(8-10)4-2-3-7-14(11,12)13/h9H,2-8H2,1H3,(H,11,12,13)
InChIKeyWROURFDDAJJNCO-UHFFFAOYSA-N
MW221.32 g/mol
LogP1.00
Rot. Bonds5

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

4-(1-methylpyrrolidin-3-yl)butane-1-sulfonic acid (PubChem CID 87059945) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is 4-(1-methylpyrrolidin-3-yl)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(1-methylpyrrolidin-3-yl)butane-1-sulfonic acid
PubChem CID87059945
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC Name4-(1-methylpyrrolidin-3-yl)butane-1-sulfonic acid
SMILESCN1CCC(CCCCS(=O)(=O)O)C1
InChIInChI=1S/C9H19NO3S/c1-10-6-5-9(8-10)4-2-3-7-14(11,12)13/h9H,2-8H2,1H3,(H,11,12,13)
InChIKeyWROURFDDAJJNCO-UHFFFAOYSA-N
XLogP1.00
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methylcyclohexyl)butane-1-sulfonic acid
CID 58052902
10-cyclohexyldecane-1-sulfonic acid
CID 150281509
N-methyl-4-(1-methylpyrrolidin-3-yl)butanehydrazide
CID 116845186
4-(1-methylpiperidin-3-yl)butan-1-ol
CID 70064070
5-(1-methylpyrrolidin-3-yl)pentan-2-amine
CID 116925099
2-[(3R)-1-methylpyrrolidin-3-yl]ethanethiol
CID 59948989
hydrogen sulfate;4-(1-methylpyrrolidin-1-ium-3-yl)butane-1-sulfonic acid
CID 140563285
1-methyl-3-propylpyrrolidine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 171929200
N-methyl-N-[2-(1-methylpyrrolidin-3-yl)ethyl]carbamoyl chloride
CID 115195122
3-(3-bicyclo[3.3.1]nonanyl)propane-1-sulfonic acid
CID 129082398
3-(4-methylpiperidin-1-yl)propane-1-sulfonic acid
CID 167111831
2-(1-methylpyrrolidin-3-yl)acetic acid
CID 19362950

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpyrrolidin-3-yl)butane-1-sulfonic acid?
The IUPAC name of 4-(1-methylpyrrolidin-3-yl)butane-1-sulfonic acid (CID 87059945) is 4-(1-methylpyrrolidin-3-yl)butane-1-sulfonic acid.
What is the SMILES notation for 4-(1-methylpyrrolidin-3-yl)butane-1-sulfonic acid?
The canonical SMILES for 4-(1-methylpyrrolidin-3-yl)butane-1-sulfonic acid is CN1CCC(CCCCS(=O)(=O)O)C1.
What is the InChIKey of 4-(1-methylpyrrolidin-3-yl)butane-1-sulfonic acid?
The InChIKey is WROURFDDAJJNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S/c1-10-6-5-9(8-10)4-2-3-7-14(11,12)13/h9H,2-8H2,1H3,(H,11,12,13).
What are the key properties of 4-(1-methylpyrrolidin-3-yl)butane-1-sulfonic acid?
4-(1-methylpyrrolidin-3-yl)butane-1-sulfonic acid has a molecular weight of 221.32 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyrrolidin-3-yl)butane-1-sulfonic acid is sourced from PubChem (CID 87059945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).