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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Related Compounds

(2S)-2-[[(1S,2S,3S,4R)-3-(4-methylphenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-5-en-2-yl]oxy]propanoic acid
CID 10646632
(1S,2S)-1-(4-methylphenyl)sulfonyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-ol
CID 101336007
2-(3-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid
CID 102570368
tert-butyl (1R,4S,5R)-5-(4-methylphenyl)sulfonyl-6-oxo-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 101257427
(1S,4R)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.0]hex-5-en-3-one
CID 135042515
[(1S,2S,3S)-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanol
CID 124858397
1-methyl-4-(2-methyl-3-phenylcyclopropyl)sulfonylbenzene
CID 70867631
(2R,3S,4R,5R)-5-(hydroxymethyl)-2-methoxy-4-(4-methylphenyl)sulfonyloxolan-3-ol
CID 23726357
trans-(1R,2R)-2-(4-methylphenyl)sulfonylcyclopentan-1-ol
CID 13212964
benzene;4-methylbenzenesulfonic acid
CID 22637252
carbamic acid;4-methylbenzenesulfonic acid
CID 172730422
ethane;(2S,4R)-1-methyl-4-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 90890172

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).