4-[2-(bromomethyl)pentylsulfonyl]oxane

C11H21BrO3S — CID 65013682

IUPAC4-[2-(bromomethyl)pentylsulfonyl]oxane
SMILESCCCC(CBr)CS(=O)(=O)C1CCOCC1
InChIInChI=1S/C11H21BrO3S/c1-2-3-10(8-12)9-16(13,14)11-4-6-15-7-5-11/h10-11H,2-9H2,1H3
InChIKeyPEUXBRYPIBHPMA-UHFFFAOYSA-N
MW313.26 g/mol
LogP2.39
Rot. Bonds6

About 4-[2-(bromomethyl)pentylsulfonyl]oxane

4-[2-(bromomethyl)pentylsulfonyl]oxane (PubChem CID 65013682) has the molecular formula C11H21BrO3S and a molecular weight of 313.26 g/mol. Its IUPAC name is 4-[2-(bromomethyl)pentylsulfonyl]oxane.

Molecular Properties

Compound Name4-[2-(bromomethyl)pentylsulfonyl]oxane
PubChem CID65013682
Molecular FormulaC11H21BrO3S
Molecular Weight313.26 g/mol
Exact Mass312.04
IUPAC Name4-[2-(bromomethyl)pentylsulfonyl]oxane
SMILESCCCC(CBr)CS(=O)(=O)C1CCOCC1
InChIInChI=1S/C11H21BrO3S/c1-2-3-10(8-12)9-16(13,14)11-4-6-15-7-5-11/h10-11H,2-9H2,1H3
InChIKeyPEUXBRYPIBHPMA-UHFFFAOYSA-N
XLogP2.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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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Related Compounds

4-(Bromomethyl)-4-(methanesulfonylmethyl)oxane
CID 65004771
3-(Bromomethyl)-5-(2-bromopropan-2-yl)-1,4-oxathiane 4,4-dioxide
CID 85094760
4-(Tert-butylsulfonylmethyl)oxane
CID 57881315
4-Methyl-4-(2-methylpropylsulfonyl)oxane
CID 58814935
4-(2,3-Dimethylbutan-2-ylsulfonyl)oxane
CID 59253265
4-(2-Methylbutan-2-ylsulfonylmethyl)oxane
CID 66695302
4-(2-Methylbutan-2-ylsulfonyl)oxane
CID 66695303
4-(Ethylsulfonylmethyl)oxane
CID 68236720
4-[2-(2-Methylbutan-2-ylsulfonyl)ethyl]oxane
CID 68390111
4-(3-Methylpentan-3-ylsulfonylmethyl)oxane
CID 126695107
3-(Ethoxymethyl)thiane 1,1-dioxide
CID 170255539
(3S,5R)-3-(bromomethyl)-5-(2-bromopropan-2-yl)-1,4-oxathiane 4,4-dioxide
CID 10020755

Frequently Asked Questions

What is the IUPAC name of 4-[2-(bromomethyl)pentylsulfonyl]oxane?
The IUPAC name of 4-[2-(bromomethyl)pentylsulfonyl]oxane (CID 65013682) is 4-[2-(bromomethyl)pentylsulfonyl]oxane.
What is the SMILES notation for 4-[2-(bromomethyl)pentylsulfonyl]oxane?
The canonical SMILES for 4-[2-(bromomethyl)pentylsulfonyl]oxane is CCCC(CBr)CS(=O)(=O)C1CCOCC1.
What is the InChIKey of 4-[2-(bromomethyl)pentylsulfonyl]oxane?
The InChIKey is PEUXBRYPIBHPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BrO3S/c1-2-3-10(8-12)9-16(13,14)11-4-6-15-7-5-11/h10-11H,2-9H2,1H3.
What are the key properties of 4-[2-(bromomethyl)pentylsulfonyl]oxane?
4-[2-(bromomethyl)pentylsulfonyl]oxane has a molecular weight of 313.26 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)pentylsulfonyl]oxane is sourced from PubChem (CID 65013682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).