1-but-2-enylsulfonyl-3-(4-fluorophenoxy)propan-2-ol

C13H17FO4S — CID 110931892

IUPAC1-but-2-enylsulfonyl-3-(4-fluorophenoxy)propan-2-ol
SMILESCC=CCS(=O)(=O)CC(O)COc1ccc(F)cc1
InChIInChI=1S/C13H17FO4S/c1-2-3-8-19(16,17)10-12(15)9-18-13-6-4-11(14)5-7-13/h2-7,12,15H,8-10H2,1H3
InChIKeyDLKMKDNVBLYFMB-UHFFFAOYSA-N
MW288.34 g/mol
LogP1.56
Rot. Bonds7

About 1-but-2-enylsulfonyl-3-(4-fluorophenoxy)propan-2-ol

1-but-2-enylsulfonyl-3-(4-fluorophenoxy)propan-2-ol (PubChem CID 110931892) has the molecular formula C13H17FO4S and a molecular weight of 288.34 g/mol. Its IUPAC name is 1-but-2-enylsulfonyl-3-(4-fluorophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-but-2-enylsulfonyl-3-(4-fluorophenoxy)propan-2-ol
PubChem CID110931892
Molecular FormulaC13H17FO4S
Molecular Weight288.34 g/mol
Exact Mass288.08
IUPAC Name1-but-2-enylsulfonyl-3-(4-fluorophenoxy)propan-2-ol
SMILESCC=CCS(=O)(=O)CC(O)COc1ccc(F)cc1
InChIInChI=1S/C13H17FO4S/c1-2-3-8-19(16,17)10-12(15)9-18-13-6-4-11(14)5-7-13/h2-7,12,15H,8-10H2,1H3
InChIKeyDLKMKDNVBLYFMB-UHFFFAOYSA-N
XLogP1.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-but-2-enylsulfonyl-3-(4-fluorophenoxy)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-but-2-enylsulfonyl-3-(4-fluorophenoxy)propan-2-ol?
The IUPAC name of 1-but-2-enylsulfonyl-3-(4-fluorophenoxy)propan-2-ol (CID 110931892) is 1-but-2-enylsulfonyl-3-(4-fluorophenoxy)propan-2-ol.
What is the SMILES notation for 1-but-2-enylsulfonyl-3-(4-fluorophenoxy)propan-2-ol?
The canonical SMILES for 1-but-2-enylsulfonyl-3-(4-fluorophenoxy)propan-2-ol is CC=CCS(=O)(=O)CC(O)COc1ccc(F)cc1.
What is the InChIKey of 1-but-2-enylsulfonyl-3-(4-fluorophenoxy)propan-2-ol?
The InChIKey is DLKMKDNVBLYFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO4S/c1-2-3-8-19(16,17)10-12(15)9-18-13-6-4-11(14)5-7-13/h2-7,12,15H,8-10H2,1H3.
What are the key properties of 1-but-2-enylsulfonyl-3-(4-fluorophenoxy)propan-2-ol?
1-but-2-enylsulfonyl-3-(4-fluorophenoxy)propan-2-ol has a molecular weight of 288.34 g/mol, XLogP of 1.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-enylsulfonyl-3-(4-fluorophenoxy)propan-2-ol is sourced from PubChem (CID 110931892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).