4-(bromomethyl)-4-(2-methylsulfonylethylsulfonylmethyl)oxane

C10H19BrO5S2 — CID 65004166

IUPAC4-(bromomethyl)-4-(2-methylsulfonylethylsulfonylmethyl)oxane
SMILESCS(=O)(=O)CCS(=O)(=O)CC1(CBr)CCOCC1
InChIInChI=1S/C10H19BrO5S2/c1-17(12,13)6-7-18(14,15)9-10(8-11)2-4-16-5-3-10/h2-9H2,1H3
InChIKeyUQLDJIOIFUJEKC-UHFFFAOYSA-N
MW363.30 g/mol
LogP0.64
Rot. Bonds6

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

4-(bromomethyl)-4-(2-methylsulfonylethylsulfonylmethyl)oxane (PubChem CID 65004166) has the molecular formula C10H19BrO5S2 and a molecular weight of 363.30 g/mol. Its IUPAC name is 4-(bromomethyl)-4-(2-methylsulfonylethylsulfonylmethyl)oxane.

Molecular Properties

Compound Name4-(bromomethyl)-4-(2-methylsulfonylethylsulfonylmethyl)oxane
PubChem CID65004166
Molecular FormulaC10H19BrO5S2
Molecular Weight363.30 g/mol
Exact Mass361.99
IUPAC Name4-(bromomethyl)-4-(2-methylsulfonylethylsulfonylmethyl)oxane
SMILESCS(=O)(=O)CCS(=O)(=O)CC1(CBr)CCOCC1
InChIInChI=1S/C10H19BrO5S2/c1-17(12,13)6-7-18(14,15)9-10(8-11)2-4-16-5-3-10/h2-9H2,1H3
InChIKeyUQLDJIOIFUJEKC-UHFFFAOYSA-N
XLogP0.64
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(Bromomethyl)-4-(methanesulfonylmethyl)oxane
CID 65004771
4-Methyl-4-(2-methylbutan-2-ylsulfonylmethyl)oxane
CID 68205798
4-(Tert-butylsulfonylmethyl)-4-methyloxane
CID 91145835
4-(3-Bromo-2-methylpropyl)sulfonyloxane
CID 64996116
4-[2-(Bromomethyl)-2-ethylbutyl]sulfonyloxane
CID 64998492
3-(Bromomethyl)-3-(3-methoxypropylsulfonylmethyl)pentane
CID 64998599
3-(Bromomethyl)-3-(2-methoxyethylsulfonylmethyl)pentane
CID 64998968
4-(3-Bromo-2,2-dimethylpropyl)sulfonyloxane
CID 65000549
4-[2-(Bromomethyl)butylsulfonyl]oxane
CID 65000551
4-[[1-(Bromomethyl)cyclopentyl]methylsulfonyl]oxane
CID 65001519
4-(Bromomethyl)-4-(cyclopentylmethylsulfonylmethyl)oxane
CID 65004165
4-(Bromomethyl)-4-(3-methoxypropylsulfonylmethyl)oxane
CID 65004167

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-4-(2-methylsulfonylethylsulfonylmethyl)oxane?
The IUPAC name of 4-(bromomethyl)-4-(2-methylsulfonylethylsulfonylmethyl)oxane (CID 65004166) is 4-(bromomethyl)-4-(2-methylsulfonylethylsulfonylmethyl)oxane.
What is the SMILES notation for 4-(bromomethyl)-4-(2-methylsulfonylethylsulfonylmethyl)oxane?
The canonical SMILES for 4-(bromomethyl)-4-(2-methylsulfonylethylsulfonylmethyl)oxane is CS(=O)(=O)CCS(=O)(=O)CC1(CBr)CCOCC1.
What is the InChIKey of 4-(bromomethyl)-4-(2-methylsulfonylethylsulfonylmethyl)oxane?
The InChIKey is UQLDJIOIFUJEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrO5S2/c1-17(12,13)6-7-18(14,15)9-10(8-11)2-4-16-5-3-10/h2-9H2,1H3.
What are the key properties of 4-(bromomethyl)-4-(2-methylsulfonylethylsulfonylmethyl)oxane?
4-(bromomethyl)-4-(2-methylsulfonylethylsulfonylmethyl)oxane has a molecular weight of 363.30 g/mol, XLogP of 0.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-4-(2-methylsulfonylethylsulfonylmethyl)oxane is sourced from PubChem (CID 65004166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).