1-[4-[(E)-2-carboxyethenyl]phenyl]sulfonylpiperidine-4-carboxylic acid

C15H17NO6S — CID 737339

IUPAC1-[4-[(E)-2-carboxyethenyl]phenyl]sulfonylpiperidine-4-carboxylic acid
SMILESO=C(O)/C=C/c1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C15H17NO6S/c17-14(18)6-3-11-1-4-13(5-2-11)23(21,22)16-9-7-12(8-10-16)15(19)20/h1-6,12H,7-10H2,(H,17,18)(H,19,20)/b6-3+
InChIKeyYYYJUZKLZDPDSH-ZZXKWVIFSA-N
MW339.37 g/mol
LogP1.27
Rot. Bonds5

About 1-[4-[(E)-2-carboxyethenyl]phenyl]sulfonylpiperidine-4-carboxylic acid

1-[4-[(E)-2-carboxyethenyl]phenyl]sulfonylpiperidine-4-carboxylic acid (PubChem CID 737339) has the molecular formula C15H17NO6S and a molecular weight of 339.37 g/mol. Its IUPAC name is 1-[4-[(E)-2-carboxyethenyl]phenyl]sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[(E)-2-carboxyethenyl]phenyl]sulfonylpiperidine-4-carboxylic acid
PubChem CID737339
Molecular FormulaC15H17NO6S
Molecular Weight339.37 g/mol
Exact Mass339.08
IUPAC Name1-[4-[(E)-2-carboxyethenyl]phenyl]sulfonylpiperidine-4-carboxylic acid
SMILESO=C(O)/C=C/c1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C15H17NO6S/c17-14(18)6-3-11-1-4-13(5-2-11)23(21,22)16-9-7-12(8-10-16)15(19)20/h1-6,12H,7-10H2,(H,17,18)(H,19,20)/b6-3+
InChIKeyYYYJUZKLZDPDSH-ZZXKWVIFSA-N
XLogP1.27
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-2-carboxyethenyl]phenyl]sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[(E)-2-carboxyethenyl]phenyl]sulfonylpiperidine-4-carboxylic acid (CID 737339) is 1-[4-[(E)-2-carboxyethenyl]phenyl]sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-[(E)-2-carboxyethenyl]phenyl]sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[(E)-2-carboxyethenyl]phenyl]sulfonylpiperidine-4-carboxylic acid is O=C(O)/C=C/c1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[4-[(E)-2-carboxyethenyl]phenyl]sulfonylpiperidine-4-carboxylic acid?
The InChIKey is YYYJUZKLZDPDSH-ZZXKWVIFSA-N. The full InChI is InChI=1S/C15H17NO6S/c17-14(18)6-3-11-1-4-13(5-2-11)23(21,22)16-9-7-12(8-10-16)15(19)20/h1-6,12H,7-10H2,(H,17,18)(H,19,20)/b6-3+.
What are the key properties of 1-[4-[(E)-2-carboxyethenyl]phenyl]sulfonylpiperidine-4-carboxylic acid?
1-[4-[(E)-2-carboxyethenyl]phenyl]sulfonylpiperidine-4-carboxylic acid has a molecular weight of 339.37 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-2-carboxyethenyl]phenyl]sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 737339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).