4-(3-bromopropylsulfonyl)oxane

C8H15BrO3S — CID 62995869

IUPAC4-(3-bromopropylsulfonyl)oxane
SMILESO=S(=O)(CCCBr)C1CCOCC1
InChIInChI=1S/C8H15BrO3S/c9-4-1-7-13(10,11)8-2-5-12-6-3-8/h8H,1-7H2
InChIKeyMITMXCBCJADSQQ-UHFFFAOYSA-N
MW271.18 g/mol
LogP1.37
Rot. Bonds4

About 4-(3-bromopropylsulfonyl)oxane

4-(3-bromopropylsulfonyl)oxane (PubChem CID 62995869) has the molecular formula C8H15BrO3S and a molecular weight of 271.18 g/mol. Its IUPAC name is 4-(3-bromopropylsulfonyl)oxane.

Molecular Properties

Compound Name4-(3-bromopropylsulfonyl)oxane
PubChem CID62995869
Molecular FormulaC8H15BrO3S
Molecular Weight271.18 g/mol
Exact Mass269.99
IUPAC Name4-(3-bromopropylsulfonyl)oxane
SMILESO=S(=O)(CCCBr)C1CCOCC1
InChIInChI=1S/C8H15BrO3S/c9-4-1-7-13(10,11)8-2-5-12-6-3-8/h8H,1-7H2
InChIKeyMITMXCBCJADSQQ-UHFFFAOYSA-N
XLogP1.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.18
LogP ≤ 51.37
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
2-(Bromomethyl)-1,4lambda6-oxathiane-4,4-dione
CID 121597696
4-(2-Bromoethoxy)-1lambda6-thiane-1,1-dione
CID 132351109
3-(1-Bromoethyl)-5-(bromomethyl)-1,4-oxathiane 4,4-dioxide
CID 85079998
3,5-Bis(bromomethyl)-1,4-oxathiane 4,4-dioxide
CID 134996051
4-(2-Bromo-3,3,3-trifluoropropyl)sulfonyloxane
CID 64757515
(3R,5S)-3-[(1S)-1-bromoethyl]-5-(bromomethyl)-1,4-oxathiane 4,4-dioxide
CID 9974241
(3R,5S)-3,5-bis(bromomethyl)-1,4-oxathiane 4,4-dioxide
CID 10087452
(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-Bromobutylsulfonyl)oxane
CID 62996053
4-(3-Bromopropylsulfanyl)oxane
CID 62996406

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromopropylsulfonyl)oxane?
The IUPAC name of 4-(3-bromopropylsulfonyl)oxane (CID 62995869) is 4-(3-bromopropylsulfonyl)oxane.
What is the SMILES notation for 4-(3-bromopropylsulfonyl)oxane?
The canonical SMILES for 4-(3-bromopropylsulfonyl)oxane is O=S(=O)(CCCBr)C1CCOCC1.
What is the InChIKey of 4-(3-bromopropylsulfonyl)oxane?
The InChIKey is MITMXCBCJADSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BrO3S/c9-4-1-7-13(10,11)8-2-5-12-6-3-8/h8H,1-7H2.
What are the key properties of 4-(3-bromopropylsulfonyl)oxane?
4-(3-bromopropylsulfonyl)oxane has a molecular weight of 271.18 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromopropylsulfonyl)oxane is sourced from PubChem (CID 62995869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).