1-thiophen-2-ylsulfonylpyrrolidine-2-carboxylic acid

C9H11NO4S2 — CID 3150908

IUPAC1-thiophen-2-ylsulfonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C9H11NO4S2/c11-9(12)7-3-1-5-10(7)16(13,14)8-4-2-6-15-8/h2,4,6-7H,1,3,5H2,(H,11,12)
InChIKeyNHTQCMVKWAKECO-UHFFFAOYSA-N
MW261.32 g/mol
LogP0.99
Rot. Bonds3

About 1-thiophen-2-ylsulfonylpyrrolidine-2-carboxylic acid

1-thiophen-2-ylsulfonylpyrrolidine-2-carboxylic acid (PubChem CID 3150908) has the molecular formula C9H11NO4S2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 1-thiophen-2-ylsulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-thiophen-2-ylsulfonylpyrrolidine-2-carboxylic acid
PubChem CID3150908
Molecular FormulaC9H11NO4S2
Molecular Weight261.32 g/mol
Exact Mass261.01
IUPAC Name1-thiophen-2-ylsulfonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C9H11NO4S2/c11-9(12)7-3-1-5-10(7)16(13,14)8-4-2-6-15-8/h2,4,6-7H,1,3,5H2,(H,11,12)
InChIKeyNHTQCMVKWAKECO-UHFFFAOYSA-N
XLogP0.99
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-thiophen-2-ylsulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-thiophen-2-ylsulfonylpyrrolidine-2-carboxylic acid (CID 3150908) is 1-thiophen-2-ylsulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-thiophen-2-ylsulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-thiophen-2-ylsulfonylpyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1S(=O)(=O)c1cccs1.
What is the InChIKey of 1-thiophen-2-ylsulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is NHTQCMVKWAKECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S2/c11-9(12)7-3-1-5-10(7)16(13,14)8-4-2-6-15-8/h2,4,6-7H,1,3,5H2,(H,11,12).
What are the key properties of 1-thiophen-2-ylsulfonylpyrrolidine-2-carboxylic acid?
1-thiophen-2-ylsulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 261.32 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiophen-2-ylsulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3150908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).