2-bromo-1-methoxy-6-methylsulfonylhexane

C8H17BrO3S — CID 63195962

IUPAC2-bromo-1-methoxy-6-methylsulfonylhexane
SMILESCOCC(Br)CCCCS(C)(=O)=O
InChIInChI=1S/C8H17BrO3S/c1-12-7-8(9)5-3-4-6-13(2,10)11/h8H,3-7H2,1-2H3
InChIKeyFQIJWTGIOAWQKX-UHFFFAOYSA-N
MW273.19 g/mol
LogP1.61
Rot. Bonds7

About 2-bromo-1-methoxy-6-methylsulfonylhexane

2-bromo-1-methoxy-6-methylsulfonylhexane (PubChem CID 63195962) has the molecular formula C8H17BrO3S and a molecular weight of 273.19 g/mol. Its IUPAC name is 2-bromo-1-methoxy-6-methylsulfonylhexane.

Molecular Properties

Compound Name2-bromo-1-methoxy-6-methylsulfonylhexane
PubChem CID63195962
Molecular FormulaC8H17BrO3S
Molecular Weight273.19 g/mol
Exact Mass272.01
IUPAC Name2-bromo-1-methoxy-6-methylsulfonylhexane
SMILESCOCC(Br)CCCCS(C)(=O)=O
InChIInChI=1S/C8H17BrO3S/c1-12-7-8(9)5-3-4-6-13(2,10)11/h8H,3-7H2,1-2H3
InChIKeyFQIJWTGIOAWQKX-UHFFFAOYSA-N
XLogP1.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.19
LogP ≤ 51.61
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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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-methoxy-6-methylsulfonylhexane?
The IUPAC name of 2-bromo-1-methoxy-6-methylsulfonylhexane (CID 63195962) is 2-bromo-1-methoxy-6-methylsulfonylhexane.
What is the SMILES notation for 2-bromo-1-methoxy-6-methylsulfonylhexane?
The canonical SMILES for 2-bromo-1-methoxy-6-methylsulfonylhexane is COCC(Br)CCCCS(C)(=O)=O.
What is the InChIKey of 2-bromo-1-methoxy-6-methylsulfonylhexane?
The InChIKey is FQIJWTGIOAWQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17BrO3S/c1-12-7-8(9)5-3-4-6-13(2,10)11/h8H,3-7H2,1-2H3.
What are the key properties of 2-bromo-1-methoxy-6-methylsulfonylhexane?
2-bromo-1-methoxy-6-methylsulfonylhexane has a molecular weight of 273.19 g/mol, XLogP of 1.61, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-methoxy-6-methylsulfonylhexane is sourced from PubChem (CID 63195962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).