4-(bromomethyl)-4-(3-methoxypropylsulfonylmethyl)oxane

C11H21BrO4S — CID 65004167

IUPAC4-(bromomethyl)-4-(3-methoxypropylsulfonylmethyl)oxane
SMILESCOCCCS(=O)(=O)CC1(CBr)CCOCC1
InChIInChI=1S/C11H21BrO4S/c1-15-5-2-8-17(13,14)10-11(9-12)3-6-16-7-4-11/h2-10H2,1H3
InChIKeyPEOKTEJXBWACFK-UHFFFAOYSA-N
MW329.26 g/mol
LogP1.63
Rot. Bonds7

About 4-(bromomethyl)-4-(3-methoxypropylsulfonylmethyl)oxane

4-(bromomethyl)-4-(3-methoxypropylsulfonylmethyl)oxane (PubChem CID 65004167) has the molecular formula C11H21BrO4S and a molecular weight of 329.26 g/mol. Its IUPAC name is 4-(bromomethyl)-4-(3-methoxypropylsulfonylmethyl)oxane.

Molecular Properties

Compound Name4-(bromomethyl)-4-(3-methoxypropylsulfonylmethyl)oxane
PubChem CID65004167
Molecular FormulaC11H21BrO4S
Molecular Weight329.26 g/mol
Exact Mass328.03
IUPAC Name4-(bromomethyl)-4-(3-methoxypropylsulfonylmethyl)oxane
SMILESCOCCCS(=O)(=O)CC1(CBr)CCOCC1
InChIInChI=1S/C11H21BrO4S/c1-15-5-2-8-17(13,14)10-11(9-12)3-6-16-7-4-11/h2-10H2,1H3
InChIKeyPEOKTEJXBWACFK-UHFFFAOYSA-N
XLogP1.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-4-(3-methoxypropylsulfonylmethyl)oxane?
The IUPAC name of 4-(bromomethyl)-4-(3-methoxypropylsulfonylmethyl)oxane (CID 65004167) is 4-(bromomethyl)-4-(3-methoxypropylsulfonylmethyl)oxane.
What is the SMILES notation for 4-(bromomethyl)-4-(3-methoxypropylsulfonylmethyl)oxane?
The canonical SMILES for 4-(bromomethyl)-4-(3-methoxypropylsulfonylmethyl)oxane is COCCCS(=O)(=O)CC1(CBr)CCOCC1.
What is the InChIKey of 4-(bromomethyl)-4-(3-methoxypropylsulfonylmethyl)oxane?
The InChIKey is PEOKTEJXBWACFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BrO4S/c1-15-5-2-8-17(13,14)10-11(9-12)3-6-16-7-4-11/h2-10H2,1H3.
What are the key properties of 4-(bromomethyl)-4-(3-methoxypropylsulfonylmethyl)oxane?
4-(bromomethyl)-4-(3-methoxypropylsulfonylmethyl)oxane has a molecular weight of 329.26 g/mol, XLogP of 1.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-4-(3-methoxypropylsulfonylmethyl)oxane is sourced from PubChem (CID 65004167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).