3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-4-(iodomethyl)oxolane

C13H15F2IO3S — CID 135062272

IUPAC3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-4-(iodomethyl)oxolane
SMILESO=S(=O)(c1ccccc1)C(F)(F)CC1COCC1CI
InChIInChI=1S/C13H15F2IO3S/c14-13(15,6-10-8-19-9-11(10)7-16)20(17,18)12-4-2-1-3-5-12/h1-5,10-11H,6-9H2
InChIKeyRHPRYNAVQPCQLP-UHFFFAOYSA-N
MW416.23 g/mol
LogP3.14
Rot. Bonds5

About 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-4-(iodomethyl)oxolane

3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-4-(iodomethyl)oxolane (PubChem CID 135062272) has the molecular formula C13H15F2IO3S and a molecular weight of 416.23 g/mol. Its IUPAC name is 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-4-(iodomethyl)oxolane.

Molecular Properties

Compound Name3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-4-(iodomethyl)oxolane
PubChem CID135062272
Molecular FormulaC13H15F2IO3S
Molecular Weight416.23 g/mol
Exact Mass415.98
IUPAC Name3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-4-(iodomethyl)oxolane
SMILESO=S(=O)(c1ccccc1)C(F)(F)CC1COCC1CI
InChIInChI=1S/C13H15F2IO3S/c14-13(15,6-10-8-19-9-11(10)7-16)20(17,18)12-4-2-1-3-5-12/h1-5,10-11H,6-9H2
InChIKeyRHPRYNAVQPCQLP-UHFFFAOYSA-N
XLogP3.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.23
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(Benzenesulfonyl)-2-fluoroethyl]oxolane
CID 134921093
3-(2,2-Difluoro-2-(phenylsulfonyl)ethyl)-4-methyltetrahydrofuran
CID 163297774
3-[3-(Trifluoromethyl)phenyl]sulfonyloxolane
CID 151091108
3-Methyl-3-[3-(trifluoromethyl)phenyl]sulfonyloxolane
CID 153962549
3-[(4-Fluorophenyl)sulfonylmethyl]oxolane
CID 62059559
3-[(2-Fluorophenyl)sulfonylmethyl]oxolane
CID 62059725
3-[(3-Fluorophenyl)sulfonylmethyl]oxolane
CID 80032230
3-(2,2-Difluoro-2-phenylsulfanylethyl)-4-(iodomethyl)oxolane
CID 101865116
3-(1,1,2,2-Tetrafluoro-2-phenylsulfanylethyl)oxolane
CID 102132779
(3R)-3-(benzenesulfonylmethyl)oxolane
CID 90324124
3-(Benzenesulfonylmethyl)oxolane
CID 137506823
(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-2,4,5-trimethyloxolane
CID 156427729

Frequently Asked Questions

What is the IUPAC name of 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-4-(iodomethyl)oxolane?
The IUPAC name of 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-4-(iodomethyl)oxolane (CID 135062272) is 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-4-(iodomethyl)oxolane.
What is the SMILES notation for 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-4-(iodomethyl)oxolane?
The canonical SMILES for 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-4-(iodomethyl)oxolane is O=S(=O)(c1ccccc1)C(F)(F)CC1COCC1CI.
What is the InChIKey of 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-4-(iodomethyl)oxolane?
The InChIKey is RHPRYNAVQPCQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2IO3S/c14-13(15,6-10-8-19-9-11(10)7-16)20(17,18)12-4-2-1-3-5-12/h1-5,10-11H,6-9H2.
What are the key properties of 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-4-(iodomethyl)oxolane?
3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-4-(iodomethyl)oxolane has a molecular weight of 416.23 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-4-(iodomethyl)oxolane is sourced from PubChem (CID 135062272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).