4-(bromomethyl)-4-(2-methoxyethylsulfonylmethyl)oxane

C10H19BrO4S — CID 65004716

IUPAC4-(bromomethyl)-4-(2-methoxyethylsulfonylmethyl)oxane
SMILESCOCCS(=O)(=O)CC1(CBr)CCOCC1
InChIInChI=1S/C10H19BrO4S/c1-14-6-7-16(12,13)9-10(8-11)2-4-15-5-3-10/h2-9H2,1H3
InChIKeyHPMQLFWFQDPIRI-UHFFFAOYSA-N
MW315.23 g/mol
LogP1.24
Rot. Bonds6

About 4-(bromomethyl)-4-(2-methoxyethylsulfonylmethyl)oxane

4-(bromomethyl)-4-(2-methoxyethylsulfonylmethyl)oxane (PubChem CID 65004716) has the molecular formula C10H19BrO4S and a molecular weight of 315.23 g/mol. Its IUPAC name is 4-(bromomethyl)-4-(2-methoxyethylsulfonylmethyl)oxane.

Molecular Properties

Compound Name4-(bromomethyl)-4-(2-methoxyethylsulfonylmethyl)oxane
PubChem CID65004716
Molecular FormulaC10H19BrO4S
Molecular Weight315.23 g/mol
Exact Mass314.02
IUPAC Name4-(bromomethyl)-4-(2-methoxyethylsulfonylmethyl)oxane
SMILESCOCCS(=O)(=O)CC1(CBr)CCOCC1
InChIInChI=1S/C10H19BrO4S/c1-14-6-7-16(12,13)9-10(8-11)2-4-15-5-3-10/h2-9H2,1H3
InChIKeyHPMQLFWFQDPIRI-UHFFFAOYSA-N
XLogP1.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.23
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methoxyethylsulfonylmethyl)oxane?
The IUPAC name of 4-(bromomethyl)-4-(2-methoxyethylsulfonylmethyl)oxane (CID 65004716) is 4-(bromomethyl)-4-(2-methoxyethylsulfonylmethyl)oxane.
What is the SMILES notation for 4-(bromomethyl)-4-(2-methoxyethylsulfonylmethyl)oxane?
The canonical SMILES for 4-(bromomethyl)-4-(2-methoxyethylsulfonylmethyl)oxane is COCCS(=O)(=O)CC1(CBr)CCOCC1.
What is the InChIKey of 4-(bromomethyl)-4-(2-methoxyethylsulfonylmethyl)oxane?
The InChIKey is HPMQLFWFQDPIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrO4S/c1-14-6-7-16(12,13)9-10(8-11)2-4-15-5-3-10/h2-9H2,1H3.
What are the key properties of 4-(bromomethyl)-4-(2-methoxyethylsulfonylmethyl)oxane?
4-(bromomethyl)-4-(2-methoxyethylsulfonylmethyl)oxane has a molecular weight of 315.23 g/mol, XLogP of 1.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-4-(2-methoxyethylsulfonylmethyl)oxane is sourced from PubChem (CID 65004716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).