1-(2,2-difluoro-2-methylsulfonylethoxy)octan-2-ol

C11H22F2O4S — CID 88860635

IUPAC1-(2,2-difluoro-2-methylsulfonylethoxy)octan-2-ol
SMILESCCCCCCC(O)COCC(F)(F)S(C)(=O)=O
InChIInChI=1S/C11H22F2O4S/c1-3-4-5-6-7-10(14)8-17-9-11(12,13)18(2,15)16/h10,14H,3-9H2,1-2H3
InChIKeyXHVOLLWKJPTGEE-UHFFFAOYSA-N
MW288.36 g/mol
LogP1.97
Rot. Bonds10

About 1-(2,2-difluoro-2-methylsulfonylethoxy)octan-2-ol

1-(2,2-difluoro-2-methylsulfonylethoxy)octan-2-ol (PubChem CID 88860635) has the molecular formula C11H22F2O4S and a molecular weight of 288.36 g/mol. Its IUPAC name is 1-(2,2-difluoro-2-methylsulfonylethoxy)octan-2-ol.

Molecular Properties

Compound Name1-(2,2-difluoro-2-methylsulfonylethoxy)octan-2-ol
PubChem CID88860635
Molecular FormulaC11H22F2O4S
Molecular Weight288.36 g/mol
Exact Mass288.12
IUPAC Name1-(2,2-difluoro-2-methylsulfonylethoxy)octan-2-ol
SMILESCCCCCCC(O)COCC(F)(F)S(C)(=O)=O
InChIInChI=1S/C11H22F2O4S/c1-3-4-5-6-7-10(14)8-17-9-11(12,13)18(2,15)16/h10,14H,3-9H2,1-2H3
InChIKeyXHVOLLWKJPTGEE-UHFFFAOYSA-N
XLogP1.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.36
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2,2-difluoro-2-methylsulfonylethoxy)octan-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-(2,2-difluoro-2-methylsulfonylethoxy)octan-2-ol?
The IUPAC name of 1-(2,2-difluoro-2-methylsulfonylethoxy)octan-2-ol (CID 88860635) is 1-(2,2-difluoro-2-methylsulfonylethoxy)octan-2-ol.
What is the SMILES notation for 1-(2,2-difluoro-2-methylsulfonylethoxy)octan-2-ol?
The canonical SMILES for 1-(2,2-difluoro-2-methylsulfonylethoxy)octan-2-ol is CCCCCCC(O)COCC(F)(F)S(C)(=O)=O.
What is the InChIKey of 1-(2,2-difluoro-2-methylsulfonylethoxy)octan-2-ol?
The InChIKey is XHVOLLWKJPTGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22F2O4S/c1-3-4-5-6-7-10(14)8-17-9-11(12,13)18(2,15)16/h10,14H,3-9H2,1-2H3.
What are the key properties of 1-(2,2-difluoro-2-methylsulfonylethoxy)octan-2-ol?
1-(2,2-difluoro-2-methylsulfonylethoxy)octan-2-ol has a molecular weight of 288.36 g/mol, XLogP of 1.97, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-2-methylsulfonylethoxy)octan-2-ol is sourced from PubChem (CID 88860635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).