4-(4-bromobutylsulfonyl)oxane

C9H17BrO3S — CID 62996053

IUPAC4-(4-bromobutylsulfonyl)oxane
SMILESO=S(=O)(CCCCBr)C1CCOCC1
InChIInChI=1S/C9H17BrO3S/c10-5-1-2-8-14(11,12)9-3-6-13-7-4-9/h9H,1-8H2
InChIKeyLYXRGIATKGTAQF-UHFFFAOYSA-N
MW285.20 g/mol
LogP1.76
Rot. Bonds5

About 4-(4-bromobutylsulfonyl)oxane

4-(4-bromobutylsulfonyl)oxane (PubChem CID 62996053) has the molecular formula C9H17BrO3S and a molecular weight of 285.20 g/mol. Its IUPAC name is 4-(4-bromobutylsulfonyl)oxane.

Molecular Properties

Compound Name4-(4-bromobutylsulfonyl)oxane
PubChem CID62996053
Molecular FormulaC9H17BrO3S
Molecular Weight285.20 g/mol
Exact Mass284.01
IUPAC Name4-(4-bromobutylsulfonyl)oxane
SMILESO=S(=O)(CCCCBr)C1CCOCC1
InChIInChI=1S/C9H17BrO3S/c10-5-1-2-8-14(11,12)9-3-6-13-7-4-9/h9H,1-8H2
InChIKeyLYXRGIATKGTAQF-UHFFFAOYSA-N
XLogP1.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.20
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-Bromo-3,3,3-trifluoropropyl)sulfonyloxane
CID 64757515
2-Propan-2-ylsulfonyloxane
CID 66633209
4-Propan-2-ylsulfonyloxane
CID 89398364
4-Butan-2-ylsulfonyloxane
CID 134577516
(2R,3R,5S)-3-[(1S)-1-bromoethyl]-5-(bromomethyl)-2-methyl-1,4-oxathiane 4,4-dioxide
CID 10405578
2-Bromo-5-ethylsulfonyl-1-methoxypentane
CID 62320385
4-(4-Bromobutylsulfanyl)oxane
CID 62995864
4-(3-Bromopropylsulfonyl)oxane
CID 62995869
4-(5-Bromopentylsulfanyl)oxane
CID 64203774
1-Bromo-5-(2-methoxyethylsulfonyl)pentane
CID 64208948
4-(5-Bromopentylsulfonyl)oxane
CID 64209768
1-Bromo-5-(3-methoxypropylsulfonyl)pentane
CID 64209972

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromobutylsulfonyl)oxane?
The IUPAC name of 4-(4-bromobutylsulfonyl)oxane (CID 62996053) is 4-(4-bromobutylsulfonyl)oxane.
What is the SMILES notation for 4-(4-bromobutylsulfonyl)oxane?
The canonical SMILES for 4-(4-bromobutylsulfonyl)oxane is O=S(=O)(CCCCBr)C1CCOCC1.
What is the InChIKey of 4-(4-bromobutylsulfonyl)oxane?
The InChIKey is LYXRGIATKGTAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrO3S/c10-5-1-2-8-14(11,12)9-3-6-13-7-4-9/h9H,1-8H2.
What are the key properties of 4-(4-bromobutylsulfonyl)oxane?
4-(4-bromobutylsulfonyl)oxane has a molecular weight of 285.20 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromobutylsulfonyl)oxane is sourced from PubChem (CID 62996053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).