1-(bromomethyl)-1-(2-methoxyethylsulfonylmethyl)cycloheptane

C12H23BrO3S — CID 65005411

IUPAC1-(bromomethyl)-1-(2-methoxyethylsulfonylmethyl)cycloheptane
SMILESCOCCS(=O)(=O)CC1(CBr)CCCCCC1
InChIInChI=1S/C12H23BrO3S/c1-16-8-9-17(14,15)11-12(10-13)6-4-2-3-5-7-12/h2-11H2,1H3
InChIKeyZYIZXKVPFBSJTK-UHFFFAOYSA-N
MW327.28 g/mol
LogP2.78
Rot. Bonds6

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

1-(bromomethyl)-1-(2-methoxyethylsulfonylmethyl)cycloheptane (PubChem CID 65005411) has the molecular formula C12H23BrO3S and a molecular weight of 327.28 g/mol. Its IUPAC name is 1-(bromomethyl)-1-(2-methoxyethylsulfonylmethyl)cycloheptane.

Molecular Properties

Compound Name1-(bromomethyl)-1-(2-methoxyethylsulfonylmethyl)cycloheptane
PubChem CID65005411
Molecular FormulaC12H23BrO3S
Molecular Weight327.28 g/mol
Exact Mass326.06
IUPAC Name1-(bromomethyl)-1-(2-methoxyethylsulfonylmethyl)cycloheptane
SMILESCOCCS(=O)(=O)CC1(CBr)CCCCCC1
InChIInChI=1S/C12H23BrO3S/c1-16-8-9-17(14,15)11-12(10-13)6-4-2-3-5-7-12/h2-11H2,1H3
InChIKeyZYIZXKVPFBSJTK-UHFFFAOYSA-N
XLogP2.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.28
LogP ≤ 52.78
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)cycloheptane?
The IUPAC name of 1-(bromomethyl)-1-(2-methoxyethylsulfonylmethyl)cycloheptane (CID 65005411) is 1-(bromomethyl)-1-(2-methoxyethylsulfonylmethyl)cycloheptane.
What is the SMILES notation for 1-(bromomethyl)-1-(2-methoxyethylsulfonylmethyl)cycloheptane?
The canonical SMILES for 1-(bromomethyl)-1-(2-methoxyethylsulfonylmethyl)cycloheptane is COCCS(=O)(=O)CC1(CBr)CCCCCC1.
What is the InChIKey of 1-(bromomethyl)-1-(2-methoxyethylsulfonylmethyl)cycloheptane?
The InChIKey is ZYIZXKVPFBSJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrO3S/c1-16-8-9-17(14,15)11-12(10-13)6-4-2-3-5-7-12/h2-11H2,1H3.
What are the key properties of 1-(bromomethyl)-1-(2-methoxyethylsulfonylmethyl)cycloheptane?
1-(bromomethyl)-1-(2-methoxyethylsulfonylmethyl)cycloheptane has a molecular weight of 327.28 g/mol, XLogP of 2.78, 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)cycloheptane is sourced from PubChem (CID 65005411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).