4-(benzenesulfonyl)-3-methylbut-2-en-1-ol

C11H14O3S — CID 23741199

IUPAC4-(benzenesulfonyl)-3-methylbut-2-en-1-ol
SMILESCC(=CCO)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H14O3S/c1-10(7-8-12)9-15(13,14)11-5-3-2-4-6-11/h2-7,12H,8-9H2,1H3
InChIKeyYUYFVVRFSUOKDH-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.40
Rot. Bonds4

About 4-(benzenesulfonyl)-3-methylbut-2-en-1-ol

4-(benzenesulfonyl)-3-methylbut-2-en-1-ol (PubChem CID 23741199) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-3-methylbut-2-en-1-ol.

Molecular Properties

Compound Name4-(benzenesulfonyl)-3-methylbut-2-en-1-ol
PubChem CID23741199
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Name4-(benzenesulfonyl)-3-methylbut-2-en-1-ol
SMILESCC(=CCO)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H14O3S/c1-10(7-8-12)9-15(13,14)11-5-3-2-4-6-11/h2-7,12H,8-9H2,1H3
InChIKeyYUYFVVRFSUOKDH-UHFFFAOYSA-N
XLogP1.40
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.40
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 4-(benzenesulfonyl)-3-methylbut-2-en-1-ol?
The IUPAC name of 4-(benzenesulfonyl)-3-methylbut-2-en-1-ol (CID 23741199) is 4-(benzenesulfonyl)-3-methylbut-2-en-1-ol.
What is the SMILES notation for 4-(benzenesulfonyl)-3-methylbut-2-en-1-ol?
The canonical SMILES for 4-(benzenesulfonyl)-3-methylbut-2-en-1-ol is CC(=CCO)CS(=O)(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonyl)-3-methylbut-2-en-1-ol?
The InChIKey is YUYFVVRFSUOKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-10(7-8-12)9-15(13,14)11-5-3-2-4-6-11/h2-7,12H,8-9H2,1H3.
What are the key properties of 4-(benzenesulfonyl)-3-methylbut-2-en-1-ol?
4-(benzenesulfonyl)-3-methylbut-2-en-1-ol has a molecular weight of 226.30 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-3-methylbut-2-en-1-ol is sourced from PubChem (CID 23741199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).