3-(bromomethyl)-3-(3-methoxypropylsulfonylmethyl)pentane

C11H23BrO3S — CID 64998599

IUPAC3-(bromomethyl)-3-(3-methoxypropylsulfonylmethyl)pentane
SMILESCCC(CC)(CBr)CS(=O)(=O)CCCOC
InChIInChI=1S/C11H23BrO3S/c1-4-11(5-2,9-12)10-16(13,14)8-6-7-15-3/h4-10H2,1-3H3
InChIKeyBFMDJFZUHWRGOP-UHFFFAOYSA-N
MW315.27 g/mol
LogP2.64
Rot. Bonds9

About 3-(bromomethyl)-3-(3-methoxypropylsulfonylmethyl)pentane

3-(bromomethyl)-3-(3-methoxypropylsulfonylmethyl)pentane (PubChem CID 64998599) has the molecular formula C11H23BrO3S and a molecular weight of 315.27 g/mol. Its IUPAC name is 3-(bromomethyl)-3-(3-methoxypropylsulfonylmethyl)pentane.

Molecular Properties

Compound Name3-(bromomethyl)-3-(3-methoxypropylsulfonylmethyl)pentane
PubChem CID64998599
Molecular FormulaC11H23BrO3S
Molecular Weight315.27 g/mol
Exact Mass314.06
IUPAC Name3-(bromomethyl)-3-(3-methoxypropylsulfonylmethyl)pentane
SMILESCCC(CC)(CBr)CS(=O)(=O)CCCOC
InChIInChI=1S/C11H23BrO3S/c1-4-11(5-2,9-12)10-16(13,14)8-6-7-15-3/h4-10H2,1-3H3
InChIKeyBFMDJFZUHWRGOP-UHFFFAOYSA-N
XLogP2.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.27
LogP ≤ 52.64
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 3-(bromomethyl)-3-(3-methoxypropylsulfonylmethyl)pentane?
The IUPAC name of 3-(bromomethyl)-3-(3-methoxypropylsulfonylmethyl)pentane (CID 64998599) is 3-(bromomethyl)-3-(3-methoxypropylsulfonylmethyl)pentane.
What is the SMILES notation for 3-(bromomethyl)-3-(3-methoxypropylsulfonylmethyl)pentane?
The canonical SMILES for 3-(bromomethyl)-3-(3-methoxypropylsulfonylmethyl)pentane is CCC(CC)(CBr)CS(=O)(=O)CCCOC.
What is the InChIKey of 3-(bromomethyl)-3-(3-methoxypropylsulfonylmethyl)pentane?
The InChIKey is BFMDJFZUHWRGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23BrO3S/c1-4-11(5-2,9-12)10-16(13,14)8-6-7-15-3/h4-10H2,1-3H3.
What are the key properties of 3-(bromomethyl)-3-(3-methoxypropylsulfonylmethyl)pentane?
3-(bromomethyl)-3-(3-methoxypropylsulfonylmethyl)pentane has a molecular weight of 315.27 g/mol, XLogP of 2.64, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-3-(3-methoxypropylsulfonylmethyl)pentane is sourced from PubChem (CID 64998599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).