(4-fluorophenyl)sulfonyl 2-(hydroxymethyl)pyrrolidine-2-carboxylate

C12H14FNO5S — CID 174796825

IUPAC(4-fluorophenyl)sulfonyl 2-(hydroxymethyl)pyrrolidine-2-carboxylate
SMILESO=C(OS(=O)(=O)c1ccc(F)cc1)C1(CO)CCCN1
InChIInChI=1S/C12H14FNO5S/c13-9-2-4-10(5-3-9)20(17,18)19-11(16)12(8-15)6-1-7-14-12/h2-5,14-15H,1,6-8H2
InChIKeyAOXYDSFRWZTZSJ-UHFFFAOYSA-N
MW303.31 g/mol
LogP0.17
Rot. Bonds4

About (4-fluorophenyl)sulfonyl 2-(hydroxymethyl)pyrrolidine-2-carboxylate

(4-fluorophenyl)sulfonyl 2-(hydroxymethyl)pyrrolidine-2-carboxylate (PubChem CID 174796825) has the molecular formula C12H14FNO5S and a molecular weight of 303.31 g/mol. Its IUPAC name is (4-fluorophenyl)sulfonyl 2-(hydroxymethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl)sulfonyl 2-(hydroxymethyl)pyrrolidine-2-carboxylate
PubChem CID174796825
Molecular FormulaC12H14FNO5S
Molecular Weight303.31 g/mol
Exact Mass303.06
IUPAC Name(4-fluorophenyl)sulfonyl 2-(hydroxymethyl)pyrrolidine-2-carboxylate
SMILESO=C(OS(=O)(=O)c1ccc(F)cc1)C1(CO)CCCN1
InChIInChI=1S/C12H14FNO5S/c13-9-2-4-10(5-3-9)20(17,18)19-11(16)12(8-15)6-1-7-14-12/h2-5,14-15H,1,6-8H2
InChIKeyAOXYDSFRWZTZSJ-UHFFFAOYSA-N
XLogP0.17
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (4-fluorophenyl)sulfonyl 2-(hydroxymethyl)pyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)sulfonyl 2-(hydroxymethyl)pyrrolidine-2-carboxylate?
The IUPAC name of (4-fluorophenyl)sulfonyl 2-(hydroxymethyl)pyrrolidine-2-carboxylate (CID 174796825) is (4-fluorophenyl)sulfonyl 2-(hydroxymethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for (4-fluorophenyl)sulfonyl 2-(hydroxymethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for (4-fluorophenyl)sulfonyl 2-(hydroxymethyl)pyrrolidine-2-carboxylate is O=C(OS(=O)(=O)c1ccc(F)cc1)C1(CO)CCCN1.
What is the InChIKey of (4-fluorophenyl)sulfonyl 2-(hydroxymethyl)pyrrolidine-2-carboxylate?
The InChIKey is AOXYDSFRWZTZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO5S/c13-9-2-4-10(5-3-9)20(17,18)19-11(16)12(8-15)6-1-7-14-12/h2-5,14-15H,1,6-8H2.
What are the key properties of (4-fluorophenyl)sulfonyl 2-(hydroxymethyl)pyrrolidine-2-carboxylate?
(4-fluorophenyl)sulfonyl 2-(hydroxymethyl)pyrrolidine-2-carboxylate has a molecular weight of 303.31 g/mol, XLogP of 0.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)sulfonyl 2-(hydroxymethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 174796825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).