1-chloro-5-propylsulfonylpentane

C8H17ClO2S — CID 43444507

IUPAC1-chloro-5-propylsulfonylpentane
SMILESCCCS(=O)(=O)CCCCCCl
InChIInChI=1S/C8H17ClO2S/c1-2-7-12(10,11)8-5-3-4-6-9/h2-8H2,1H3
InChIKeyLLFKAEQWFJXKDO-UHFFFAOYSA-N
MW212.74 g/mol
LogP2.22
Rot. Bonds7

About 1-chloro-5-propylsulfonylpentane

1-chloro-5-propylsulfonylpentane (PubChem CID 43444507) has the molecular formula C8H17ClO2S and a molecular weight of 212.74 g/mol. Its IUPAC name is 1-chloro-5-propylsulfonylpentane.

Molecular Properties

Compound Name1-chloro-5-propylsulfonylpentane
PubChem CID43444507
Molecular FormulaC8H17ClO2S
Molecular Weight212.74 g/mol
Exact Mass212.06
IUPAC Name1-chloro-5-propylsulfonylpentane
SMILESCCCS(=O)(=O)CCCCCCl
InChIInChI=1S/C8H17ClO2S/c1-2-7-12(10,11)8-5-3-4-6-9/h2-8H2,1H3
InChIKeyLLFKAEQWFJXKDO-UHFFFAOYSA-N
XLogP2.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.74
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-chloro-5-propylsulfonylpentane?
The IUPAC name of 1-chloro-5-propylsulfonylpentane (CID 43444507) is 1-chloro-5-propylsulfonylpentane.
What is the SMILES notation for 1-chloro-5-propylsulfonylpentane?
The canonical SMILES for 1-chloro-5-propylsulfonylpentane is CCCS(=O)(=O)CCCCCCl.
What is the InChIKey of 1-chloro-5-propylsulfonylpentane?
The InChIKey is LLFKAEQWFJXKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17ClO2S/c1-2-7-12(10,11)8-5-3-4-6-9/h2-8H2,1H3.
What are the key properties of 1-chloro-5-propylsulfonylpentane?
1-chloro-5-propylsulfonylpentane has a molecular weight of 212.74 g/mol, XLogP of 2.22, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-propylsulfonylpentane is sourced from PubChem (CID 43444507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).