pyrrolidin-3-ylmethanesulfonic acid

C5H11NO3S — CID 12825659

IUPACpyrrolidin-3-ylmethanesulfonic acid
SMILESO=S(=O)(O)CC1CCNC1
InChIInChI=1S/C5H11NO3S/c7-10(8,9)4-5-1-2-6-3-5/h5-6H,1-4H2,(H,7,8,9)
InChIKeyVSYIXNFGKAGJKY-UHFFFAOYSA-N
MW165.21 g/mol
LogP-0.52
Rot. Bonds2

About pyrrolidin-3-ylmethanesulfonic acid

pyrrolidin-3-ylmethanesulfonic acid (PubChem CID 12825659) has the molecular formula C5H11NO3S and a molecular weight of 165.21 g/mol. Its IUPAC name is pyrrolidin-3-ylmethanesulfonic acid.

Molecular Properties

Compound Namepyrrolidin-3-ylmethanesulfonic acid
PubChem CID12825659
Molecular FormulaC5H11NO3S
Molecular Weight165.21 g/mol
Exact Mass165.05
IUPAC Namepyrrolidin-3-ylmethanesulfonic acid
SMILESO=S(=O)(O)CC1CCNC1
InChIInChI=1S/C5H11NO3S/c7-10(8,9)4-5-1-2-6-3-5/h5-6H,1-4H2,(H,7,8,9)
InChIKeyVSYIXNFGKAGJKY-UHFFFAOYSA-N
XLogP-0.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.21
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pyrrolidin-3-ylmethanesulfonic acid?
The IUPAC name of pyrrolidin-3-ylmethanesulfonic acid (CID 12825659) is pyrrolidin-3-ylmethanesulfonic acid.
What is the SMILES notation for pyrrolidin-3-ylmethanesulfonic acid?
The canonical SMILES for pyrrolidin-3-ylmethanesulfonic acid is O=S(=O)(O)CC1CCNC1.
What is the InChIKey of pyrrolidin-3-ylmethanesulfonic acid?
The InChIKey is VSYIXNFGKAGJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO3S/c7-10(8,9)4-5-1-2-6-3-5/h5-6H,1-4H2,(H,7,8,9).
What are the key properties of pyrrolidin-3-ylmethanesulfonic acid?
pyrrolidin-3-ylmethanesulfonic acid has a molecular weight of 165.21 g/mol, XLogP of -0.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-3-ylmethanesulfonic acid is sourced from PubChem (CID 12825659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).