1-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]but-3-en-1-ol

C15H17NO3S — CID 14954429

IUPAC1-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]but-3-en-1-ol
SMILESC=CCC(O)c1cccn1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H17NO3S/c1-3-5-15(17)14-6-4-11-16(14)20(18,19)13-9-7-12(2)8-10-13/h3-4,6-11,15,17H,1,5H2,2H3
InChIKeyHAPRCYRXMIIMCK-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.64
Rot. Bonds5

About 1-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]but-3-en-1-ol

1-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]but-3-en-1-ol (PubChem CID 14954429) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 1-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]but-3-en-1-ol.

Molecular Properties

Compound Name1-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]but-3-en-1-ol
PubChem CID14954429
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name1-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]but-3-en-1-ol
SMILESC=CCC(O)c1cccn1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H17NO3S/c1-3-5-15(17)14-6-4-11-16(14)20(18,19)13-9-7-12(2)8-10-13/h3-4,6-11,15,17H,1,5H2,2H3
InChIKeyHAPRCYRXMIIMCK-UHFFFAOYSA-N
XLogP2.64
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.64
H-Bond Donors ≤ 51
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-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]but-3-en-1-ol?
The IUPAC name of 1-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]but-3-en-1-ol (CID 14954429) is 1-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]but-3-en-1-ol.
What is the SMILES notation for 1-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]but-3-en-1-ol?
The canonical SMILES for 1-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]but-3-en-1-ol is C=CCC(O)c1cccn1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]but-3-en-1-ol?
The InChIKey is HAPRCYRXMIIMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-3-5-15(17)14-6-4-11-16(14)20(18,19)13-9-7-12(2)8-10-13/h3-4,6-11,15,17H,1,5H2,2H3.
What are the key properties of 1-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]but-3-en-1-ol?
1-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]but-3-en-1-ol has a molecular weight of 291.37 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]but-3-en-1-ol is sourced from PubChem (CID 14954429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).