4-(bromomethyl)-4-(tert-butylsulfonylmethyl)oxane

C11H21BrO3S — CID 65004668

IUPAC4-(bromomethyl)-4-(tert-butylsulfonylmethyl)oxane
SMILESCC(C)(C)S(=O)(=O)CC1(CBr)CCOCC1
InChIInChI=1S/C11H21BrO3S/c1-10(2,3)16(13,14)9-11(8-12)4-6-15-7-5-11/h4-9H2,1-3H3
InChIKeyOVQDKJWFIDJJDK-UHFFFAOYSA-N
MW313.26 g/mol
LogP2.39
Rot. Bonds3

About 4-(bromomethyl)-4-(tert-butylsulfonylmethyl)oxane

4-(bromomethyl)-4-(tert-butylsulfonylmethyl)oxane (PubChem CID 65004668) has the molecular formula C11H21BrO3S and a molecular weight of 313.26 g/mol. Its IUPAC name is 4-(bromomethyl)-4-(tert-butylsulfonylmethyl)oxane.

Molecular Properties

Compound Name4-(bromomethyl)-4-(tert-butylsulfonylmethyl)oxane
PubChem CID65004668
Molecular FormulaC11H21BrO3S
Molecular Weight313.26 g/mol
Exact Mass312.04
IUPAC Name4-(bromomethyl)-4-(tert-butylsulfonylmethyl)oxane
SMILESCC(C)(C)S(=O)(=O)CC1(CBr)CCOCC1
InChIInChI=1S/C11H21BrO3S/c1-10(2,3)16(13,14)9-11(8-12)4-6-15-7-5-11/h4-9H2,1-3H3
InChIKeyOVQDKJWFIDJJDK-UHFFFAOYSA-N
XLogP2.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 52.39
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-(tert-butylsulfonylmethyl)oxane?
The IUPAC name of 4-(bromomethyl)-4-(tert-butylsulfonylmethyl)oxane (CID 65004668) is 4-(bromomethyl)-4-(tert-butylsulfonylmethyl)oxane.
What is the SMILES notation for 4-(bromomethyl)-4-(tert-butylsulfonylmethyl)oxane?
The canonical SMILES for 4-(bromomethyl)-4-(tert-butylsulfonylmethyl)oxane is CC(C)(C)S(=O)(=O)CC1(CBr)CCOCC1.
What is the InChIKey of 4-(bromomethyl)-4-(tert-butylsulfonylmethyl)oxane?
The InChIKey is OVQDKJWFIDJJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BrO3S/c1-10(2,3)16(13,14)9-11(8-12)4-6-15-7-5-11/h4-9H2,1-3H3.
What are the key properties of 4-(bromomethyl)-4-(tert-butylsulfonylmethyl)oxane?
4-(bromomethyl)-4-(tert-butylsulfonylmethyl)oxane has a molecular weight of 313.26 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-4-(tert-butylsulfonylmethyl)oxane is sourced from PubChem (CID 65004668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).