2-formylpyrrolidine-1-sulfinic acid

C5H9NO3S — CID 54491132

IUPAC2-formylpyrrolidine-1-sulfinic acid
SMILESO=CC1CCCN1S(=O)O
InChIInChI=1S/C5H9NO3S/c7-4-5-2-1-3-6(5)10(8)9/h4-5H,1-3H2,(H,8,9)
InChIKeyNTXOIFHMLSMJSR-UHFFFAOYSA-N
MW163.20 g/mol
LogP-0.21
Rot. Bonds2

About 2-formylpyrrolidine-1-sulfinic acid

2-formylpyrrolidine-1-sulfinic acid (PubChem CID 54491132) has the molecular formula C5H9NO3S and a molecular weight of 163.20 g/mol. Its IUPAC name is 2-formylpyrrolidine-1-sulfinic acid.

Molecular Properties

Compound Name2-formylpyrrolidine-1-sulfinic acid
PubChem CID54491132
Molecular FormulaC5H9NO3S
Molecular Weight163.20 g/mol
Exact Mass163.03
IUPAC Name2-formylpyrrolidine-1-sulfinic acid
SMILESO=CC1CCCN1S(=O)O
InChIInChI=1S/C5H9NO3S/c7-4-5-2-1-3-6(5)10(8)9/h4-5H,1-3H2,(H,8,9)
InChIKeyNTXOIFHMLSMJSR-UHFFFAOYSA-N
XLogP-0.21
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.20
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-formylpyrrolidine-1-sulfinic acid?
The IUPAC name of 2-formylpyrrolidine-1-sulfinic acid (CID 54491132) is 2-formylpyrrolidine-1-sulfinic acid.
What is the SMILES notation for 2-formylpyrrolidine-1-sulfinic acid?
The canonical SMILES for 2-formylpyrrolidine-1-sulfinic acid is O=CC1CCCN1S(=O)O.
What is the InChIKey of 2-formylpyrrolidine-1-sulfinic acid?
The InChIKey is NTXOIFHMLSMJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO3S/c7-4-5-2-1-3-6(5)10(8)9/h4-5H,1-3H2,(H,8,9).
What are the key properties of 2-formylpyrrolidine-1-sulfinic acid?
2-formylpyrrolidine-1-sulfinic acid has a molecular weight of 163.20 g/mol, XLogP of -0.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formylpyrrolidine-1-sulfinic acid is sourced from PubChem (CID 54491132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).