1-(bromomethyl)-1-(2-methoxyethylsulfonylmethyl)cyclohexane

C11H21BrO3S — CID 65006544

IUPAC1-(bromomethyl)-1-(2-methoxyethylsulfonylmethyl)cyclohexane
SMILESCOCCS(=O)(=O)CC1(CBr)CCCCC1
InChIInChI=1S/C11H21BrO3S/c1-15-7-8-16(13,14)10-11(9-12)5-3-2-4-6-11/h2-10H2,1H3
InChIKeyOQNXVUWUDRFPIX-UHFFFAOYSA-N
MW313.26 g/mol
LogP2.39
Rot. Bonds6

About 1-(bromomethyl)-1-(2-methoxyethylsulfonylmethyl)cyclohexane

1-(bromomethyl)-1-(2-methoxyethylsulfonylmethyl)cyclohexane (PubChem CID 65006544) has the molecular formula C11H21BrO3S and a molecular weight of 313.26 g/mol. Its IUPAC name is 1-(bromomethyl)-1-(2-methoxyethylsulfonylmethyl)cyclohexane.

Molecular Properties

Compound Name1-(bromomethyl)-1-(2-methoxyethylsulfonylmethyl)cyclohexane
PubChem CID65006544
Molecular FormulaC11H21BrO3S
Molecular Weight313.26 g/mol
Exact Mass312.04
IUPAC Name1-(bromomethyl)-1-(2-methoxyethylsulfonylmethyl)cyclohexane
SMILESCOCCS(=O)(=O)CC1(CBr)CCCCC1
InChIInChI=1S/C11H21BrO3S/c1-15-7-8-16(13,14)10-11(9-12)5-3-2-4-6-11/h2-10H2,1H3
InChIKeyOQNXVUWUDRFPIX-UHFFFAOYSA-N
XLogP2.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 52.39
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 1-(bromomethyl)-1-(2-methoxyethylsulfonylmethyl)cyclohexane?
The IUPAC name of 1-(bromomethyl)-1-(2-methoxyethylsulfonylmethyl)cyclohexane (CID 65006544) is 1-(bromomethyl)-1-(2-methoxyethylsulfonylmethyl)cyclohexane.
What is the SMILES notation for 1-(bromomethyl)-1-(2-methoxyethylsulfonylmethyl)cyclohexane?
The canonical SMILES for 1-(bromomethyl)-1-(2-methoxyethylsulfonylmethyl)cyclohexane is COCCS(=O)(=O)CC1(CBr)CCCCC1.
What is the InChIKey of 1-(bromomethyl)-1-(2-methoxyethylsulfonylmethyl)cyclohexane?
The InChIKey is OQNXVUWUDRFPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BrO3S/c1-15-7-8-16(13,14)10-11(9-12)5-3-2-4-6-11/h2-10H2,1H3.
What are the key properties of 1-(bromomethyl)-1-(2-methoxyethylsulfonylmethyl)cyclohexane?
1-(bromomethyl)-1-(2-methoxyethylsulfonylmethyl)cyclohexane has a molecular weight of 313.26 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-1-(2-methoxyethylsulfonylmethyl)cyclohexane is sourced from PubChem (CID 65006544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).