4-(3-bromo-2-methylpropyl)sulfonyloxane

C9H17BrO3S — CID 64996116

IUPAC4-(3-bromo-2-methylpropyl)sulfonyloxane
SMILESCC(CBr)CS(=O)(=O)C1CCOCC1
InChIInChI=1S/C9H17BrO3S/c1-8(6-10)7-14(11,12)9-2-4-13-5-3-9/h8-9H,2-7H2,1H3
InChIKeyCJAYQRPTWNHAGF-UHFFFAOYSA-N
MW285.20 g/mol
LogP1.61
Rot. Bonds4

About 4-(3-bromo-2-methylpropyl)sulfonyloxane

4-(3-bromo-2-methylpropyl)sulfonyloxane (PubChem CID 64996116) has the molecular formula C9H17BrO3S and a molecular weight of 285.20 g/mol. Its IUPAC name is 4-(3-bromo-2-methylpropyl)sulfonyloxane.

Molecular Properties

Compound Name4-(3-bromo-2-methylpropyl)sulfonyloxane
PubChem CID64996116
Molecular FormulaC9H17BrO3S
Molecular Weight285.20 g/mol
Exact Mass284.01
IUPAC Name4-(3-bromo-2-methylpropyl)sulfonyloxane
SMILESCC(CBr)CS(=O)(=O)C1CCOCC1
InChIInChI=1S/C9H17BrO3S/c1-8(6-10)7-14(11,12)9-2-4-13-5-3-9/h8-9H,2-7H2,1H3
InChIKeyCJAYQRPTWNHAGF-UHFFFAOYSA-N
XLogP1.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.20
LogP ≤ 51.61
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-(3-bromo-2-methylpropyl)sulfonyloxane?
The IUPAC name of 4-(3-bromo-2-methylpropyl)sulfonyloxane (CID 64996116) is 4-(3-bromo-2-methylpropyl)sulfonyloxane.
What is the SMILES notation for 4-(3-bromo-2-methylpropyl)sulfonyloxane?
The canonical SMILES for 4-(3-bromo-2-methylpropyl)sulfonyloxane is CC(CBr)CS(=O)(=O)C1CCOCC1.
What is the InChIKey of 4-(3-bromo-2-methylpropyl)sulfonyloxane?
The InChIKey is CJAYQRPTWNHAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrO3S/c1-8(6-10)7-14(11,12)9-2-4-13-5-3-9/h8-9H,2-7H2,1H3.
What are the key properties of 4-(3-bromo-2-methylpropyl)sulfonyloxane?
4-(3-bromo-2-methylpropyl)sulfonyloxane has a molecular weight of 285.20 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-2-methylpropyl)sulfonyloxane is sourced from PubChem (CID 64996116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).