1-(2-chloroethylsulfonyl)pentane

C7H15ClO2S — CID 5024323

IUPAC1-(2-chloroethylsulfonyl)pentane
SMILESCCCCCS(=O)(=O)CCCl
InChIInChI=1S/C7H15ClO2S/c1-2-3-4-6-11(9,10)7-5-8/h2-7H2,1H3
InChIKeyMCLZQUCKEGCPPU-UHFFFAOYSA-N
MW198.71 g/mol
LogP1.83
Rot. Bonds6

About 1-(2-chloroethylsulfonyl)pentane

1-(2-chloroethylsulfonyl)pentane (PubChem CID 5024323) has the molecular formula C7H15ClO2S and a molecular weight of 198.71 g/mol. Its IUPAC name is 1-(2-chloroethylsulfonyl)pentane.

Molecular Properties

Compound Name1-(2-chloroethylsulfonyl)pentane
PubChem CID5024323
Molecular FormulaC7H15ClO2S
Molecular Weight198.71 g/mol
Exact Mass198.05
IUPAC Name1-(2-chloroethylsulfonyl)pentane
SMILESCCCCCS(=O)(=O)CCCl
InChIInChI=1S/C7H15ClO2S/c1-2-3-4-6-11(9,10)7-5-8/h2-7H2,1H3
InChIKeyMCLZQUCKEGCPPU-UHFFFAOYSA-N
XLogP1.83
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.71
LogP ≤ 51.83
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-(2-chloroethylsulfonyl)pentane?
The IUPAC name of 1-(2-chloroethylsulfonyl)pentane (CID 5024323) is 1-(2-chloroethylsulfonyl)pentane.
What is the SMILES notation for 1-(2-chloroethylsulfonyl)pentane?
The canonical SMILES for 1-(2-chloroethylsulfonyl)pentane is CCCCCS(=O)(=O)CCCl.
What is the InChIKey of 1-(2-chloroethylsulfonyl)pentane?
The InChIKey is MCLZQUCKEGCPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15ClO2S/c1-2-3-4-6-11(9,10)7-5-8/h2-7H2,1H3.
What are the key properties of 1-(2-chloroethylsulfonyl)pentane?
1-(2-chloroethylsulfonyl)pentane has a molecular weight of 198.71 g/mol, XLogP of 1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethylsulfonyl)pentane is sourced from PubChem (CID 5024323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).