1-(benzenesulfonyl)-1,1-difluorooctan-2-ol

C14H20F2O3S — CID 11162560

IUPAC1-(benzenesulfonyl)-1,1-difluorooctan-2-ol
SMILESCCCCCCC(O)C(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H20F2O3S/c1-2-3-4-8-11-13(17)14(15,16)20(18,19)12-9-6-5-7-10-12/h5-7,9-10,13,17H,2-4,8,11H2,1H3
InChIKeyGYTGDGUTCKSKQE-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.38
Rot. Bonds8

About 1-(benzenesulfonyl)-1,1-difluorooctan-2-ol

1-(benzenesulfonyl)-1,1-difluorooctan-2-ol (PubChem CID 11162560) has the molecular formula C14H20F2O3S and a molecular weight of 306.37 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-1,1-difluorooctan-2-ol.

Molecular Properties

Compound Name1-(benzenesulfonyl)-1,1-difluorooctan-2-ol
PubChem CID11162560
Molecular FormulaC14H20F2O3S
Molecular Weight306.37 g/mol
Exact Mass306.11
IUPAC Name1-(benzenesulfonyl)-1,1-difluorooctan-2-ol
SMILESCCCCCCC(O)C(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H20F2O3S/c1-2-3-4-8-11-13(17)14(15,16)20(18,19)12-9-6-5-7-10-12/h5-7,9-10,13,17H,2-4,8,11H2,1H3
InChIKeyGYTGDGUTCKSKQE-UHFFFAOYSA-N
XLogP3.38
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(benzenesulfonyl)-1,1-difluorooctan-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

1-(Phenylsulfanyl)-2-octanol
CID 11276474
1,1-Difluoro-3-methyl-1-(phenylsulfonyl)butan-2-ol
CID 14291993
2-[2-(Benzenesulfonyl)-1,1-difluoropentyl]-1,4-dioxane
CID 10688148
4,4-Difluoro-4-(phenylsulfonimidoyl)butan-2-ol
CID 101878066
1-(2-Fluoro-1,1,3,3-tetraoxo-1lambda6,3lambda6-benzodithiol-2-yl)nonan-1-ol
CID 135004518
12,12-Difluoro-12-(phenylsulfonyl)dodecan-1-ol
CID 163297686
3-(2,2-Difluoro-2-(phenylsulfonyl)ethyl)-4-methylcyclopentan-1-ol
CID 163297745
(1R)-2-(benzenesulfonyl)-1-cyclohexylethanol
CID 12958388
(3R,4S)-2-(benzenesulfonyl)-3-methylnon-1-en-4-ol
CID 14891593
(4R,5S)-4-[1-(benzenesulfonyl)ethenyl]decan-5-ol
CID 14891604
(4R,5R)-4-[1-(benzenesulfonyl)ethenyl]decan-5-ol
CID 14891605
(1S,2R)-3-(benzenesulfonyl)-1-cyclohexyl-2-methylbut-3-en-1-ol
CID 134931126

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-1,1-difluorooctan-2-ol?
The IUPAC name of 1-(benzenesulfonyl)-1,1-difluorooctan-2-ol (CID 11162560) is 1-(benzenesulfonyl)-1,1-difluorooctan-2-ol.
What is the SMILES notation for 1-(benzenesulfonyl)-1,1-difluorooctan-2-ol?
The canonical SMILES for 1-(benzenesulfonyl)-1,1-difluorooctan-2-ol is CCCCCCC(O)C(F)(F)S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-1,1-difluorooctan-2-ol?
The InChIKey is GYTGDGUTCKSKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2O3S/c1-2-3-4-8-11-13(17)14(15,16)20(18,19)12-9-6-5-7-10-12/h5-7,9-10,13,17H,2-4,8,11H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-1,1-difluorooctan-2-ol?
1-(benzenesulfonyl)-1,1-difluorooctan-2-ol has a molecular weight of 306.37 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-1,1-difluorooctan-2-ol is sourced from PubChem (CID 11162560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).