2-bromo-1-methoxy-5-methylsulfonylpentane

C7H15BrO3S — CID 62319662

IUPAC2-bromo-1-methoxy-5-methylsulfonylpentane
SMILESCOCC(Br)CCCS(C)(=O)=O
InChIInChI=1S/C7H15BrO3S/c1-11-6-7(8)4-3-5-12(2,9)10/h7H,3-6H2,1-2H3
InChIKeyBFZLNXPAYLZPCT-UHFFFAOYSA-N
MW259.16 g/mol
LogP1.22
Rot. Bonds6

About 2-bromo-1-methoxy-5-methylsulfonylpentane

2-bromo-1-methoxy-5-methylsulfonylpentane (PubChem CID 62319662) has the molecular formula C7H15BrO3S and a molecular weight of 259.16 g/mol. Its IUPAC name is 2-bromo-1-methoxy-5-methylsulfonylpentane.

Molecular Properties

Compound Name2-bromo-1-methoxy-5-methylsulfonylpentane
PubChem CID62319662
Molecular FormulaC7H15BrO3S
Molecular Weight259.16 g/mol
Exact Mass257.99
IUPAC Name2-bromo-1-methoxy-5-methylsulfonylpentane
SMILESCOCC(Br)CCCS(C)(=O)=O
InChIInChI=1S/C7H15BrO3S/c1-11-6-7(8)4-3-5-12(2,9)10/h7H,3-6H2,1-2H3
InChIKeyBFZLNXPAYLZPCT-UHFFFAOYSA-N
XLogP1.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.16
LogP ≤ 51.22
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 2-bromo-1-methoxy-5-methylsulfonylpentane?
The IUPAC name of 2-bromo-1-methoxy-5-methylsulfonylpentane (CID 62319662) is 2-bromo-1-methoxy-5-methylsulfonylpentane.
What is the SMILES notation for 2-bromo-1-methoxy-5-methylsulfonylpentane?
The canonical SMILES for 2-bromo-1-methoxy-5-methylsulfonylpentane is COCC(Br)CCCS(C)(=O)=O.
What is the InChIKey of 2-bromo-1-methoxy-5-methylsulfonylpentane?
The InChIKey is BFZLNXPAYLZPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15BrO3S/c1-11-6-7(8)4-3-5-12(2,9)10/h7H,3-6H2,1-2H3.
What are the key properties of 2-bromo-1-methoxy-5-methylsulfonylpentane?
2-bromo-1-methoxy-5-methylsulfonylpentane has a molecular weight of 259.16 g/mol, XLogP of 1.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-methoxy-5-methylsulfonylpentane is sourced from PubChem (CID 62319662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).