2-methyl-3-(4-methylphenyl)sulfonylpent-4-en-2-ol

C13H18O3S — CID 13283434

IUPAC2-methyl-3-(4-methylphenyl)sulfonylpent-4-en-2-ol
SMILESC=CC(C(C)(C)O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H18O3S/c1-5-12(13(3,4)14)17(15,16)11-8-6-10(2)7-9-11/h5-9,12,14H,1H2,2-4H3
InChIKeyYWCIIFAIRNHSON-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.09
Rot. Bonds4

About 2-methyl-3-(4-methylphenyl)sulfonylpent-4-en-2-ol

2-methyl-3-(4-methylphenyl)sulfonylpent-4-en-2-ol (PubChem CID 13283434) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is 2-methyl-3-(4-methylphenyl)sulfonylpent-4-en-2-ol.

Molecular Properties

Compound Name2-methyl-3-(4-methylphenyl)sulfonylpent-4-en-2-ol
PubChem CID13283434
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name2-methyl-3-(4-methylphenyl)sulfonylpent-4-en-2-ol
SMILESC=CC(C(C)(C)O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H18O3S/c1-5-12(13(3,4)14)17(15,16)11-8-6-10(2)7-9-11/h5-9,12,14H,1H2,2-4H3
InChIKeyYWCIIFAIRNHSON-UHFFFAOYSA-N
XLogP2.09
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-methyl-3-(4-methylphenyl)sulfonylpent-4-en-2-ol?
The IUPAC name of 2-methyl-3-(4-methylphenyl)sulfonylpent-4-en-2-ol (CID 13283434) is 2-methyl-3-(4-methylphenyl)sulfonylpent-4-en-2-ol.
What is the SMILES notation for 2-methyl-3-(4-methylphenyl)sulfonylpent-4-en-2-ol?
The canonical SMILES for 2-methyl-3-(4-methylphenyl)sulfonylpent-4-en-2-ol is C=CC(C(C)(C)O)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-methyl-3-(4-methylphenyl)sulfonylpent-4-en-2-ol?
The InChIKey is YWCIIFAIRNHSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-5-12(13(3,4)14)17(15,16)11-8-6-10(2)7-9-11/h5-9,12,14H,1H2,2-4H3.
What are the key properties of 2-methyl-3-(4-methylphenyl)sulfonylpent-4-en-2-ol?
2-methyl-3-(4-methylphenyl)sulfonylpent-4-en-2-ol has a molecular weight of 254.35 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-methylphenyl)sulfonylpent-4-en-2-ol is sourced from PubChem (CID 13283434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).