2-iodo-1-(2-phenylethenylsulfonyl)piperidine-2-carboxylic acid

C14H16INO4S — CID 69339486

IUPAC2-iodo-1-(2-phenylethenylsulfonyl)piperidine-2-carboxylic acid
SMILESO=C(O)C1(I)CCCCN1S(=O)(=O)C=Cc1ccccc1
InChIInChI=1S/C14H16INO4S/c15-14(13(17)18)9-4-5-10-16(14)21(19,20)11-8-12-6-2-1-3-7-12/h1-3,6-8,11H,4-5,9-10H2,(H,17,18)
InChIKeyVULMINBMZYROFO-UHFFFAOYSA-N
MW421.26 g/mol
LogP2.69
Rot. Bonds4

About 2-iodo-1-(2-phenylethenylsulfonyl)piperidine-2-carboxylic acid

2-iodo-1-(2-phenylethenylsulfonyl)piperidine-2-carboxylic acid (PubChem CID 69339486) has the molecular formula C14H16INO4S and a molecular weight of 421.26 g/mol. Its IUPAC name is 2-iodo-1-(2-phenylethenylsulfonyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name2-iodo-1-(2-phenylethenylsulfonyl)piperidine-2-carboxylic acid
PubChem CID69339486
Molecular FormulaC14H16INO4S
Molecular Weight421.26 g/mol
Exact Mass420.98
IUPAC Name2-iodo-1-(2-phenylethenylsulfonyl)piperidine-2-carboxylic acid
SMILESO=C(O)C1(I)CCCCN1S(=O)(=O)C=Cc1ccccc1
InChIInChI=1S/C14H16INO4S/c15-14(13(17)18)9-4-5-10-16(14)21(19,20)11-8-12-6-2-1-3-7-12/h1-3,6-8,11H,4-5,9-10H2,(H,17,18)
InChIKeyVULMINBMZYROFO-UHFFFAOYSA-N
XLogP2.69
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.26
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-1-(2-phenylethenylsulfonyl)piperidine-2-carboxylic acid?
The IUPAC name of 2-iodo-1-(2-phenylethenylsulfonyl)piperidine-2-carboxylic acid (CID 69339486) is 2-iodo-1-(2-phenylethenylsulfonyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 2-iodo-1-(2-phenylethenylsulfonyl)piperidine-2-carboxylic acid?
The canonical SMILES for 2-iodo-1-(2-phenylethenylsulfonyl)piperidine-2-carboxylic acid is O=C(O)C1(I)CCCCN1S(=O)(=O)C=Cc1ccccc1.
What is the InChIKey of 2-iodo-1-(2-phenylethenylsulfonyl)piperidine-2-carboxylic acid?
The InChIKey is VULMINBMZYROFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16INO4S/c15-14(13(17)18)9-4-5-10-16(14)21(19,20)11-8-12-6-2-1-3-7-12/h1-3,6-8,11H,4-5,9-10H2,(H,17,18).
What are the key properties of 2-iodo-1-(2-phenylethenylsulfonyl)piperidine-2-carboxylic acid?
2-iodo-1-(2-phenylethenylsulfonyl)piperidine-2-carboxylic acid has a molecular weight of 421.26 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1-(2-phenylethenylsulfonyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 69339486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).