1-chloro-5-(2-methoxyethylsulfonyl)pentane

C8H17ClO3S — CID 43445959

IUPAC1-chloro-5-(2-methoxyethylsulfonyl)pentane
SMILESCOCCS(=O)(=O)CCCCCCl
InChIInChI=1S/C8H17ClO3S/c1-12-6-8-13(10,11)7-4-2-3-5-9/h2-8H2,1H3
InChIKeyHCGVXEKXINSOCX-UHFFFAOYSA-N
MW228.74 g/mol
LogP1.46
Rot. Bonds8

About 1-chloro-5-(2-methoxyethylsulfonyl)pentane

1-chloro-5-(2-methoxyethylsulfonyl)pentane (PubChem CID 43445959) has the molecular formula C8H17ClO3S and a molecular weight of 228.74 g/mol. Its IUPAC name is 1-chloro-5-(2-methoxyethylsulfonyl)pentane.

Molecular Properties

Compound Name1-chloro-5-(2-methoxyethylsulfonyl)pentane
PubChem CID43445959
Molecular FormulaC8H17ClO3S
Molecular Weight228.74 g/mol
Exact Mass228.06
IUPAC Name1-chloro-5-(2-methoxyethylsulfonyl)pentane
SMILESCOCCS(=O)(=O)CCCCCCl
InChIInChI=1S/C8H17ClO3S/c1-12-6-8-13(10,11)7-4-2-3-5-9/h2-8H2,1H3
InChIKeyHCGVXEKXINSOCX-UHFFFAOYSA-N
XLogP1.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.74
LogP ≤ 51.46
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-chloro-5-(2-methoxyethylsulfonyl)pentane?
The IUPAC name of 1-chloro-5-(2-methoxyethylsulfonyl)pentane (CID 43445959) is 1-chloro-5-(2-methoxyethylsulfonyl)pentane.
What is the SMILES notation for 1-chloro-5-(2-methoxyethylsulfonyl)pentane?
The canonical SMILES for 1-chloro-5-(2-methoxyethylsulfonyl)pentane is COCCS(=O)(=O)CCCCCCl.
What is the InChIKey of 1-chloro-5-(2-methoxyethylsulfonyl)pentane?
The InChIKey is HCGVXEKXINSOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17ClO3S/c1-12-6-8-13(10,11)7-4-2-3-5-9/h2-8H2,1H3.
What are the key properties of 1-chloro-5-(2-methoxyethylsulfonyl)pentane?
1-chloro-5-(2-methoxyethylsulfonyl)pentane has a molecular weight of 228.74 g/mol, XLogP of 1.46, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-(2-methoxyethylsulfonyl)pentane is sourced from PubChem (CID 43445959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).