1-(bromomethyl)-1-(3-methoxypropylsulfonylmethyl)cyclopentane

C11H21BrO3S — CID 65001623

IUPAC1-(bromomethyl)-1-(3-methoxypropylsulfonylmethyl)cyclopentane
SMILESCOCCCS(=O)(=O)CC1(CBr)CCCC1
InChIInChI=1S/C11H21BrO3S/c1-15-7-4-8-16(13,14)10-11(9-12)5-2-3-6-11/h2-10H2,1H3
InChIKeyKDDWUXCRXFCFFS-UHFFFAOYSA-N
MW313.26 g/mol
LogP2.39
Rot. Bonds7

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

1-(bromomethyl)-1-(3-methoxypropylsulfonylmethyl)cyclopentane (PubChem CID 65001623) has the molecular formula C11H21BrO3S and a molecular weight of 313.26 g/mol. Its IUPAC name is 1-(bromomethyl)-1-(3-methoxypropylsulfonylmethyl)cyclopentane.

Molecular Properties

Compound Name1-(bromomethyl)-1-(3-methoxypropylsulfonylmethyl)cyclopentane
PubChem CID65001623
Molecular FormulaC11H21BrO3S
Molecular Weight313.26 g/mol
Exact Mass312.04
IUPAC Name1-(bromomethyl)-1-(3-methoxypropylsulfonylmethyl)cyclopentane
SMILESCOCCCS(=O)(=O)CC1(CBr)CCCC1
InChIInChI=1S/C11H21BrO3S/c1-15-7-4-8-16(13,14)10-11(9-12)5-2-3-6-11/h2-10H2,1H3
InChIKeyKDDWUXCRXFCFFS-UHFFFAOYSA-N
XLogP2.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
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': '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)cyclopentane?
The IUPAC name of 1-(bromomethyl)-1-(3-methoxypropylsulfonylmethyl)cyclopentane (CID 65001623) is 1-(bromomethyl)-1-(3-methoxypropylsulfonylmethyl)cyclopentane.
What is the SMILES notation for 1-(bromomethyl)-1-(3-methoxypropylsulfonylmethyl)cyclopentane?
The canonical SMILES for 1-(bromomethyl)-1-(3-methoxypropylsulfonylmethyl)cyclopentane is COCCCS(=O)(=O)CC1(CBr)CCCC1.
What is the InChIKey of 1-(bromomethyl)-1-(3-methoxypropylsulfonylmethyl)cyclopentane?
The InChIKey is KDDWUXCRXFCFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BrO3S/c1-15-7-4-8-16(13,14)10-11(9-12)5-2-3-6-11/h2-10H2,1H3.
What are the key properties of 1-(bromomethyl)-1-(3-methoxypropylsulfonylmethyl)cyclopentane?
1-(bromomethyl)-1-(3-methoxypropylsulfonylmethyl)cyclopentane has a molecular weight of 313.26 g/mol, XLogP of 2.39, 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)cyclopentane is sourced from PubChem (CID 65001623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).