4-(bromomethyl)-4-[(2,4-difluorophenyl)sulfonylmethyl]oxane

C13H15BrF2O3S — CID 65004566

IUPAC4-(bromomethyl)-4-[(2,4-difluorophenyl)sulfonylmethyl]oxane
SMILESO=S(=O)(CC1(CBr)CCOCC1)c1ccc(F)cc1F
InChIInChI=1S/C13H15BrF2O3S/c14-8-13(3-5-19-6-4-13)9-20(17,18)12-2-1-10(15)7-11(12)16/h1-2,7H,3-6,8-9H2
InChIKeyOKVUFOFJHSXPAH-UHFFFAOYSA-N
MW369.23 g/mol
LogP2.93
Rot. Bonds4

About 4-(bromomethyl)-4-[(2,4-difluorophenyl)sulfonylmethyl]oxane

4-(bromomethyl)-4-[(2,4-difluorophenyl)sulfonylmethyl]oxane (PubChem CID 65004566) has the molecular formula C13H15BrF2O3S and a molecular weight of 369.23 g/mol. Its IUPAC name is 4-(bromomethyl)-4-[(2,4-difluorophenyl)sulfonylmethyl]oxane.

Molecular Properties

Compound Name4-(bromomethyl)-4-[(2,4-difluorophenyl)sulfonylmethyl]oxane
PubChem CID65004566
Molecular FormulaC13H15BrF2O3S
Molecular Weight369.23 g/mol
Exact Mass367.99
IUPAC Name4-(bromomethyl)-4-[(2,4-difluorophenyl)sulfonylmethyl]oxane
SMILESO=S(=O)(CC1(CBr)CCOCC1)c1ccc(F)cc1F
InChIInChI=1S/C13H15BrF2O3S/c14-8-13(3-5-19-6-4-13)9-20(17,18)12-2-1-10(15)7-11(12)16/h1-2,7H,3-6,8-9H2
InChIKeyOKVUFOFJHSXPAH-UHFFFAOYSA-N
XLogP2.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.23
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-4-[(2,4-difluorophenyl)sulfonylmethyl]oxane?
The IUPAC name of 4-(bromomethyl)-4-[(2,4-difluorophenyl)sulfonylmethyl]oxane (CID 65004566) is 4-(bromomethyl)-4-[(2,4-difluorophenyl)sulfonylmethyl]oxane.
What is the SMILES notation for 4-(bromomethyl)-4-[(2,4-difluorophenyl)sulfonylmethyl]oxane?
The canonical SMILES for 4-(bromomethyl)-4-[(2,4-difluorophenyl)sulfonylmethyl]oxane is O=S(=O)(CC1(CBr)CCOCC1)c1ccc(F)cc1F.
What is the InChIKey of 4-(bromomethyl)-4-[(2,4-difluorophenyl)sulfonylmethyl]oxane?
The InChIKey is OKVUFOFJHSXPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF2O3S/c14-8-13(3-5-19-6-4-13)9-20(17,18)12-2-1-10(15)7-11(12)16/h1-2,7H,3-6,8-9H2.
What are the key properties of 4-(bromomethyl)-4-[(2,4-difluorophenyl)sulfonylmethyl]oxane?
4-(bromomethyl)-4-[(2,4-difluorophenyl)sulfonylmethyl]oxane has a molecular weight of 369.23 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-4-[(2,4-difluorophenyl)sulfonylmethyl]oxane is sourced from PubChem (CID 65004566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).