4-[2-(bromomethyl)-2-propylpentyl]sulfonyloxane

C14H27BrO3S — CID 65005449

IUPAC4-[2-(bromomethyl)-2-propylpentyl]sulfonyloxane
SMILESCCCC(CBr)(CCC)CS(=O)(=O)C1CCOCC1
InChIInChI=1S/C14H27BrO3S/c1-3-7-14(11-15,8-4-2)12-19(16,17)13-5-9-18-10-6-13/h13H,3-12H2,1-2H3
InChIKeyRAMAWPWNAJEXJY-UHFFFAOYSA-N
MW355.34 g/mol
LogP3.56
Rot. Bonds8

About 4-[2-(bromomethyl)-2-propylpentyl]sulfonyloxane

4-[2-(bromomethyl)-2-propylpentyl]sulfonyloxane (PubChem CID 65005449) has the molecular formula C14H27BrO3S and a molecular weight of 355.34 g/mol. Its IUPAC name is 4-[2-(bromomethyl)-2-propylpentyl]sulfonyloxane.

Molecular Properties

Compound Name4-[2-(bromomethyl)-2-propylpentyl]sulfonyloxane
PubChem CID65005449
Molecular FormulaC14H27BrO3S
Molecular Weight355.34 g/mol
Exact Mass354.09
IUPAC Name4-[2-(bromomethyl)-2-propylpentyl]sulfonyloxane
SMILESCCCC(CBr)(CCC)CS(=O)(=O)C1CCOCC1
InChIInChI=1S/C14H27BrO3S/c1-3-7-14(11-15,8-4-2)12-19(16,17)13-5-9-18-10-6-13/h13H,3-12H2,1-2H3
InChIKeyRAMAWPWNAJEXJY-UHFFFAOYSA-N
XLogP3.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 53.56
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-[2-(bromomethyl)-2-propylpentyl]sulfonyloxane?
The IUPAC name of 4-[2-(bromomethyl)-2-propylpentyl]sulfonyloxane (CID 65005449) is 4-[2-(bromomethyl)-2-propylpentyl]sulfonyloxane.
What is the SMILES notation for 4-[2-(bromomethyl)-2-propylpentyl]sulfonyloxane?
The canonical SMILES for 4-[2-(bromomethyl)-2-propylpentyl]sulfonyloxane is CCCC(CBr)(CCC)CS(=O)(=O)C1CCOCC1.
What is the InChIKey of 4-[2-(bromomethyl)-2-propylpentyl]sulfonyloxane?
The InChIKey is RAMAWPWNAJEXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27BrO3S/c1-3-7-14(11-15,8-4-2)12-19(16,17)13-5-9-18-10-6-13/h13H,3-12H2,1-2H3.
What are the key properties of 4-[2-(bromomethyl)-2-propylpentyl]sulfonyloxane?
4-[2-(bromomethyl)-2-propylpentyl]sulfonyloxane has a molecular weight of 355.34 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)-2-propylpentyl]sulfonyloxane is sourced from PubChem (CID 65005449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).