4-[(2-fluorophenyl)sulfonylmethyl]oxane;4-(iodomethyl)oxane

C18H26FIO4S — CID 159028930

IUPAC4-[(2-fluorophenyl)sulfonylmethyl]oxane;4-(iodomethyl)oxane
SMILESICC1CCOCC1.O=S(=O)(CC1CCOCC1)c1ccccc1F
InChIInChI=1S/C12H15FO3S.C6H11IO/c13-11-3-1-2-4-12(11)17(14,15)9-10-5-7-16-8-6-10;7-5-6-1-3-8-4-2-6/h1-4,10H,5-9H2;6H,1-5H2
InChIKeyJUPZDZURWYBFBQ-UHFFFAOYSA-N
MW484.37 g/mol
LogP3.87
Rot. Bonds4

About 4-[(2-fluorophenyl)sulfonylmethyl]oxane;4-(iodomethyl)oxane

4-[(2-fluorophenyl)sulfonylmethyl]oxane;4-(iodomethyl)oxane (PubChem CID 159028930) has the molecular formula C18H26FIO4S and a molecular weight of 484.37 g/mol. Its IUPAC name is 4-[(2-fluorophenyl)sulfonylmethyl]oxane;4-(iodomethyl)oxane.

Molecular Properties

Compound Name4-[(2-fluorophenyl)sulfonylmethyl]oxane;4-(iodomethyl)oxane
PubChem CID159028930
Molecular FormulaC18H26FIO4S
Molecular Weight484.37 g/mol
Exact Mass484.06
IUPAC Name4-[(2-fluorophenyl)sulfonylmethyl]oxane;4-(iodomethyl)oxane
SMILESICC1CCOCC1.O=S(=O)(CC1CCOCC1)c1ccccc1F
InChIInChI=1S/C12H15FO3S.C6H11IO/c13-11-3-1-2-4-12(11)17(14,15)9-10-5-7-16-8-6-10;7-5-6-1-3-8-4-2-6/h1-4,10H,5-9H2;6H,1-5H2
InChIKeyJUPZDZURWYBFBQ-UHFFFAOYSA-N
XLogP3.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.37
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluorophenyl)sulfonylmethyl]oxane;4-(iodomethyl)oxane?
The IUPAC name of 4-[(2-fluorophenyl)sulfonylmethyl]oxane;4-(iodomethyl)oxane (CID 159028930) is 4-[(2-fluorophenyl)sulfonylmethyl]oxane;4-(iodomethyl)oxane.
What is the SMILES notation for 4-[(2-fluorophenyl)sulfonylmethyl]oxane;4-(iodomethyl)oxane?
The canonical SMILES for 4-[(2-fluorophenyl)sulfonylmethyl]oxane;4-(iodomethyl)oxane is ICC1CCOCC1.O=S(=O)(CC1CCOCC1)c1ccccc1F.
What is the InChIKey of 4-[(2-fluorophenyl)sulfonylmethyl]oxane;4-(iodomethyl)oxane?
The InChIKey is JUPZDZURWYBFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO3S.C6H11IO/c13-11-3-1-2-4-12(11)17(14,15)9-10-5-7-16-8-6-10;7-5-6-1-3-8-4-2-6/h1-4,10H,5-9H2;6H,1-5H2.
What are the key properties of 4-[(2-fluorophenyl)sulfonylmethyl]oxane;4-(iodomethyl)oxane?
4-[(2-fluorophenyl)sulfonylmethyl]oxane;4-(iodomethyl)oxane has a molecular weight of 484.37 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluorophenyl)sulfonylmethyl]oxane;4-(iodomethyl)oxane is sourced from PubChem (CID 159028930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).