1-(4-chlorobutylsulfonyl)pentane

C9H19ClO2S — CID 12518309

IUPAC1-(4-chlorobutylsulfonyl)pentane
SMILESCCCCCS(=O)(=O)CCCCCl
InChIInChI=1S/C9H19ClO2S/c1-2-3-5-8-13(11,12)9-6-4-7-10/h2-9H2,1H3
InChIKeyRLUAFQGERNKIIN-UHFFFAOYSA-N
MW226.77 g/mol
LogP2.61
Rot. Bonds8

About 1-(4-chlorobutylsulfonyl)pentane

1-(4-chlorobutylsulfonyl)pentane (PubChem CID 12518309) has the molecular formula C9H19ClO2S and a molecular weight of 226.77 g/mol. Its IUPAC name is 1-(4-chlorobutylsulfonyl)pentane.

Molecular Properties

Compound Name1-(4-chlorobutylsulfonyl)pentane
PubChem CID12518309
Molecular FormulaC9H19ClO2S
Molecular Weight226.77 g/mol
Exact Mass226.08
IUPAC Name1-(4-chlorobutylsulfonyl)pentane
SMILESCCCCCS(=O)(=O)CCCCCl
InChIInChI=1S/C9H19ClO2S/c1-2-3-5-8-13(11,12)9-6-4-7-10/h2-9H2,1H3
InChIKeyRLUAFQGERNKIIN-UHFFFAOYSA-N
XLogP2.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.77
LogP ≤ 52.61
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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Related Compounds

1-(2-Chloroethylsulfonyl)octane
CID 2060957
1-(2-Chloro-ethanesulfonyl)-propane
CID 4287863
1-(2-Chloroethylsulfonyl)pentane
CID 5024323
1-Chloro-3-(propane-2-sulfonyl)propane
CID 10352379
1-Chloro-3-methanesulfonylpropane
CID 13875042
1-Chloro-4-methanesulfonylbutane
CID 13875043
1-Chloro-3-(2-methylpropane-2-sulfonyl)propane
CID 242406
1-[(4-Chlorobutyl)sulfonyl]octane
CID 12457345
2-Chloroethyl butyl sulfone
CID 12518280
2-(Chloromethyl)-1lambda6-thiolane-1,1-dione
CID 14872246
1-Chloro-1-pentylsulfonylsulfanylpentane
CID 13272718
3-Chlorothiane 1,1-dioxide
CID 13280496

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobutylsulfonyl)pentane?
The IUPAC name of 1-(4-chlorobutylsulfonyl)pentane (CID 12518309) is 1-(4-chlorobutylsulfonyl)pentane.
What is the SMILES notation for 1-(4-chlorobutylsulfonyl)pentane?
The canonical SMILES for 1-(4-chlorobutylsulfonyl)pentane is CCCCCS(=O)(=O)CCCCCl.
What is the InChIKey of 1-(4-chlorobutylsulfonyl)pentane?
The InChIKey is RLUAFQGERNKIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19ClO2S/c1-2-3-5-8-13(11,12)9-6-4-7-10/h2-9H2,1H3.
What are the key properties of 1-(4-chlorobutylsulfonyl)pentane?
1-(4-chlorobutylsulfonyl)pentane has a molecular weight of 226.77 g/mol, XLogP of 2.61, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobutylsulfonyl)pentane is sourced from PubChem (CID 12518309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).