5-hydroxy-6-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylic acid

C14H15NO5S — CID 138473421

IUPAC5-hydroxy-6-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylic acid
SMILESCc1ccc(S(=O)(=O)C2C(O)C3C=CC2N3C(=O)O)cc1
InChIInChI=1S/C14H15NO5S/c1-8-2-4-9(5-3-8)21(19,20)13-11-7-6-10(12(13)16)15(11)14(17)18/h2-7,10-13,16H,1H3,(H,17,18)
InChIKeyVGRIXWHFAPSIJN-UHFFFAOYSA-N
MW309.34 g/mol
LogP0.80
Rot. Bonds2

About 5-hydroxy-6-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylic acid

5-hydroxy-6-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylic acid (PubChem CID 138473421) has the molecular formula C14H15NO5S and a molecular weight of 309.34 g/mol. Its IUPAC name is 5-hydroxy-6-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-6-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylic acid
PubChem CID138473421
Molecular FormulaC14H15NO5S
Molecular Weight309.34 g/mol
Exact Mass309.07
IUPAC Name5-hydroxy-6-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylic acid
SMILESCc1ccc(S(=O)(=O)C2C(O)C3C=CC2N3C(=O)O)cc1
InChIInChI=1S/C14H15NO5S/c1-8-2-4-9(5-3-8)21(19,20)13-11-7-6-10(12(13)16)15(11)14(17)18/h2-7,10-13,16H,1H3,(H,17,18)
InChIKeyVGRIXWHFAPSIJN-UHFFFAOYSA-N
XLogP0.80
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 50.80
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 5-hydroxy-6-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylic acid?
The IUPAC name of 5-hydroxy-6-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylic acid (CID 138473421) is 5-hydroxy-6-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylic acid.
What is the SMILES notation for 5-hydroxy-6-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylic acid?
The canonical SMILES for 5-hydroxy-6-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylic acid is Cc1ccc(S(=O)(=O)C2C(O)C3C=CC2N3C(=O)O)cc1.
What is the InChIKey of 5-hydroxy-6-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylic acid?
The InChIKey is VGRIXWHFAPSIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5S/c1-8-2-4-9(5-3-8)21(19,20)13-11-7-6-10(12(13)16)15(11)14(17)18/h2-7,10-13,16H,1H3,(H,17,18).
What are the key properties of 5-hydroxy-6-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylic acid?
5-hydroxy-6-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylic acid has a molecular weight of 309.34 g/mol, XLogP of 0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-6-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylic acid is sourced from PubChem (CID 138473421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).