1-(bromomethyl)-1-(3-methoxypropylsulfonylmethyl)cycloheptane

C13H25BrO3S — CID 65005703

IUPAC1-(bromomethyl)-1-(3-methoxypropylsulfonylmethyl)cycloheptane
SMILESCOCCCS(=O)(=O)CC1(CBr)CCCCCC1
InChIInChI=1S/C13H25BrO3S/c1-17-9-6-10-18(15,16)12-13(11-14)7-4-2-3-5-8-13/h2-12H2,1H3
InChIKeyIYIZXDBMXIKBST-UHFFFAOYSA-N
MW341.31 g/mol
LogP3.17
Rot. Bonds7

About 1-(bromomethyl)-1-(3-methoxypropylsulfonylmethyl)cycloheptane

1-(bromomethyl)-1-(3-methoxypropylsulfonylmethyl)cycloheptane (PubChem CID 65005703) has the molecular formula C13H25BrO3S and a molecular weight of 341.31 g/mol. Its IUPAC name is 1-(bromomethyl)-1-(3-methoxypropylsulfonylmethyl)cycloheptane.

Molecular Properties

Compound Name1-(bromomethyl)-1-(3-methoxypropylsulfonylmethyl)cycloheptane
PubChem CID65005703
Molecular FormulaC13H25BrO3S
Molecular Weight341.31 g/mol
Exact Mass340.07
IUPAC Name1-(bromomethyl)-1-(3-methoxypropylsulfonylmethyl)cycloheptane
SMILESCOCCCS(=O)(=O)CC1(CBr)CCCCCC1
InChIInChI=1S/C13H25BrO3S/c1-17-9-6-10-18(15,16)12-13(11-14)7-4-2-3-5-8-13/h2-12H2,1H3
InChIKeyIYIZXDBMXIKBST-UHFFFAOYSA-N
XLogP3.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 53.17
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 1-(bromomethyl)-1-(3-methoxypropylsulfonylmethyl)cycloheptane?
The IUPAC name of 1-(bromomethyl)-1-(3-methoxypropylsulfonylmethyl)cycloheptane (CID 65005703) is 1-(bromomethyl)-1-(3-methoxypropylsulfonylmethyl)cycloheptane.
What is the SMILES notation for 1-(bromomethyl)-1-(3-methoxypropylsulfonylmethyl)cycloheptane?
The canonical SMILES for 1-(bromomethyl)-1-(3-methoxypropylsulfonylmethyl)cycloheptane is COCCCS(=O)(=O)CC1(CBr)CCCCCC1.
What is the InChIKey of 1-(bromomethyl)-1-(3-methoxypropylsulfonylmethyl)cycloheptane?
The InChIKey is IYIZXDBMXIKBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25BrO3S/c1-17-9-6-10-18(15,16)12-13(11-14)7-4-2-3-5-8-13/h2-12H2,1H3.
What are the key properties of 1-(bromomethyl)-1-(3-methoxypropylsulfonylmethyl)cycloheptane?
1-(bromomethyl)-1-(3-methoxypropylsulfonylmethyl)cycloheptane has a molecular weight of 341.31 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-1-(3-methoxypropylsulfonylmethyl)cycloheptane is sourced from PubChem (CID 65005703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).