1-butoxy-3-(4-fluorophenyl)sulfonylpropan-2-ol

C13H19FO4S — CID 107264440

IUPAC1-butoxy-3-(4-fluorophenyl)sulfonylpropan-2-ol
SMILESCCCCOCC(O)CS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H19FO4S/c1-2-3-8-18-9-12(15)10-19(16,17)13-6-4-11(14)5-7-13/h4-7,12,15H,2-3,8-10H2,1H3
InChIKeyQFTONMUQZNVGEK-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.78
Rot. Bonds8

About 1-butoxy-3-(4-fluorophenyl)sulfonylpropan-2-ol

1-butoxy-3-(4-fluorophenyl)sulfonylpropan-2-ol (PubChem CID 107264440) has the molecular formula C13H19FO4S and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-butoxy-3-(4-fluorophenyl)sulfonylpropan-2-ol.

Molecular Properties

Compound Name1-butoxy-3-(4-fluorophenyl)sulfonylpropan-2-ol
PubChem CID107264440
Molecular FormulaC13H19FO4S
Molecular Weight290.36 g/mol
Exact Mass290.10
IUPAC Name1-butoxy-3-(4-fluorophenyl)sulfonylpropan-2-ol
SMILESCCCCOCC(O)CS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H19FO4S/c1-2-3-8-18-9-12(15)10-19(16,17)13-6-4-11(14)5-7-13/h4-7,12,15H,2-3,8-10H2,1H3
InChIKeyQFTONMUQZNVGEK-UHFFFAOYSA-N
XLogP1.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-butoxy-3-(4-fluorophenyl)sulfonylpropan-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

Related Compounds

2-Propanol, 1-(phenylsulfonyl)-, (S)-
CID 11127286
1-(Benzenesulfonyl)hept-2-yn-4-ol
CID 44326882
2-[2-(Benzenesulfonyl)-2-fluoroethyl]-1,4-dioxane
CID 14593287
1-(Benzenesulfonyl)propan-2-ol
CID 547258
1-(Phenylsulfanyl)-3-[(propan-2-yl)oxy]propan-2-ol
CID 60670968
2-[(4-Fluorophenyl)sulfonyl]ethanol
CID 2759144
2-[2-(Benzenesulfonyl)-1,1-difluoropropyl]-1,4-dioxane
CID 10542679
2-[2-(Benzenesulfonyl)-1,1-difluoropentyl]-1,4-dioxane
CID 10688148
1-Ethoxy-3-phenylsulfanylpropan-2-ol
CID 2953136
[(2S,3S)-3-[(E)-2-(benzenesulfonyl)ethenyl]oxiran-2-yl]methanol
CID 11184049
(2S)-2-(benzenesulfonyl)butan-1-ol
CID 155934407
4-(Benzenesulfonyl)butan-2-ol
CID 10943848

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-3-(4-fluorophenyl)sulfonylpropan-2-ol?
The IUPAC name of 1-butoxy-3-(4-fluorophenyl)sulfonylpropan-2-ol (CID 107264440) is 1-butoxy-3-(4-fluorophenyl)sulfonylpropan-2-ol.
What is the SMILES notation for 1-butoxy-3-(4-fluorophenyl)sulfonylpropan-2-ol?
The canonical SMILES for 1-butoxy-3-(4-fluorophenyl)sulfonylpropan-2-ol is CCCCOCC(O)CS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-butoxy-3-(4-fluorophenyl)sulfonylpropan-2-ol?
The InChIKey is QFTONMUQZNVGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FO4S/c1-2-3-8-18-9-12(15)10-19(16,17)13-6-4-11(14)5-7-13/h4-7,12,15H,2-3,8-10H2,1H3.
What are the key properties of 1-butoxy-3-(4-fluorophenyl)sulfonylpropan-2-ol?
1-butoxy-3-(4-fluorophenyl)sulfonylpropan-2-ol has a molecular weight of 290.36 g/mol, XLogP of 1.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3-(4-fluorophenyl)sulfonylpropan-2-ol is sourced from PubChem (CID 107264440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).