1-(3-carboxy-2-methylphenyl)sulfonyl-3-prop-2-enylazetidine-3-carboxylic acid

C15H17NO6S — CID 136560834

IUPAC1-(3-carboxy-2-methylphenyl)sulfonyl-3-prop-2-enylazetidine-3-carboxylic acid
SMILESC=CCC1(C(=O)O)CN(S(=O)(=O)c2cccc(C(=O)O)c2C)C1
InChIInChI=1S/C15H17NO6S/c1-3-7-15(14(19)20)8-16(9-15)23(21,22)12-6-4-5-11(10(12)2)13(17)18/h3-6H,1,7-9H2,2H3,(H,17,18)(H,19,20)
InChIKeyGZVKUHWDTRAENH-UHFFFAOYSA-N
MW339.37 g/mol
LogP1.34
Rot. Bonds6

About 1-(3-carboxy-2-methylphenyl)sulfonyl-3-prop-2-enylazetidine-3-carboxylic acid

1-(3-carboxy-2-methylphenyl)sulfonyl-3-prop-2-enylazetidine-3-carboxylic acid (PubChem CID 136560834) has the molecular formula C15H17NO6S and a molecular weight of 339.37 g/mol. Its IUPAC name is 1-(3-carboxy-2-methylphenyl)sulfonyl-3-prop-2-enylazetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-carboxy-2-methylphenyl)sulfonyl-3-prop-2-enylazetidine-3-carboxylic acid
PubChem CID136560834
Molecular FormulaC15H17NO6S
Molecular Weight339.37 g/mol
Exact Mass339.08
IUPAC Name1-(3-carboxy-2-methylphenyl)sulfonyl-3-prop-2-enylazetidine-3-carboxylic acid
SMILESC=CCC1(C(=O)O)CN(S(=O)(=O)c2cccc(C(=O)O)c2C)C1
InChIInChI=1S/C15H17NO6S/c1-3-7-15(14(19)20)8-16(9-15)23(21,22)12-6-4-5-11(10(12)2)13(17)18/h3-6H,1,7-9H2,2H3,(H,17,18)(H,19,20)
InChIKeyGZVKUHWDTRAENH-UHFFFAOYSA-N
XLogP1.34
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-carboxy-2-methylphenyl)sulfonyl-3-prop-2-enylazetidine-3-carboxylic acid?
The IUPAC name of 1-(3-carboxy-2-methylphenyl)sulfonyl-3-prop-2-enylazetidine-3-carboxylic acid (CID 136560834) is 1-(3-carboxy-2-methylphenyl)sulfonyl-3-prop-2-enylazetidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-carboxy-2-methylphenyl)sulfonyl-3-prop-2-enylazetidine-3-carboxylic acid?
The canonical SMILES for 1-(3-carboxy-2-methylphenyl)sulfonyl-3-prop-2-enylazetidine-3-carboxylic acid is C=CCC1(C(=O)O)CN(S(=O)(=O)c2cccc(C(=O)O)c2C)C1.
What is the InChIKey of 1-(3-carboxy-2-methylphenyl)sulfonyl-3-prop-2-enylazetidine-3-carboxylic acid?
The InChIKey is GZVKUHWDTRAENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO6S/c1-3-7-15(14(19)20)8-16(9-15)23(21,22)12-6-4-5-11(10(12)2)13(17)18/h3-6H,1,7-9H2,2H3,(H,17,18)(H,19,20).
What are the key properties of 1-(3-carboxy-2-methylphenyl)sulfonyl-3-prop-2-enylazetidine-3-carboxylic acid?
1-(3-carboxy-2-methylphenyl)sulfonyl-3-prop-2-enylazetidine-3-carboxylic acid has a molecular weight of 339.37 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-carboxy-2-methylphenyl)sulfonyl-3-prop-2-enylazetidine-3-carboxylic acid is sourced from PubChem (CID 136560834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).