6-(3-chloropropylsulfonyl)hexan-2-one

C9H17ClO3S — CID 160941738

IUPAC6-(3-chloropropylsulfonyl)hexan-2-one
SMILESCC(=O)CCCCS(=O)(=O)CCCCl
InChIInChI=1S/C9H17ClO3S/c1-9(11)5-2-3-7-14(12,13)8-4-6-10/h2-8H2,1H3
InChIKeySUPDRXWINXYTGV-UHFFFAOYSA-N
MW240.75 g/mol
LogP1.79
Rot. Bonds8

About 6-(3-chloropropylsulfonyl)hexan-2-one

6-(3-chloropropylsulfonyl)hexan-2-one (PubChem CID 160941738) has the molecular formula C9H17ClO3S and a molecular weight of 240.75 g/mol. Its IUPAC name is 6-(3-chloropropylsulfonyl)hexan-2-one.

Molecular Properties

Compound Name6-(3-chloropropylsulfonyl)hexan-2-one
PubChem CID160941738
Molecular FormulaC9H17ClO3S
Molecular Weight240.75 g/mol
Exact Mass240.06
IUPAC Name6-(3-chloropropylsulfonyl)hexan-2-one
SMILESCC(=O)CCCCS(=O)(=O)CCCCl
InChIInChI=1S/C9H17ClO3S/c1-9(11)5-2-3-7-14(12,13)8-4-6-10/h2-8H2,1H3
InChIKeySUPDRXWINXYTGV-UHFFFAOYSA-N
XLogP1.79
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.75
LogP ≤ 51.79
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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Related Compounds

12-chlorododecan-2-one
CID 162396741
methyl 3-(5-oxohexylsulfonyl)propanoate
CID 64636719
pentadecane-2,14-dione
CID 10966641
docosane-2,21-dione
CID 537416
1-chloro-4-(2-methylsulfonylethylsulfonyl)butane
CID 63658641
4-oxopentane-1-sulfonic acid
CID 58091797
5-(2-carboxyethylsulfonyl)pentanoic acid
CID 117098076
5-(3-chloropropylsulfonyl)-1,1,1-trifluoropentane
CID 88547155
dotriactane-2,7,8,13,14,19,20,25,26,31,32,37,38,43,44,49,50,55,56,61,62,67,68,73,74,79,80,85,86,91,92,97,98,103,104,109,110,115,116,121,122,127,128,133,134,139,140,145,146,151,152,157,158,163,164,169,170,175,176,181,182,187,188,193,194,199,200,205,206,211,212,217,218,223,224,229,230,235,236,241,242,247,248,253,254,259,260,265,266,271,272,277,278,283,284,289,290,295,296,301-hectone
CID 140812366
4-[2-butylsulfonylethyl(methyl)amino]butan-2-one
CID 122644656
ethyl 2-(3-chloropropylsulfonyl)acetate
CID 14839457
6-octylsulfonylhexanoic acid
CID 101384245

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloropropylsulfonyl)hexan-2-one?
The IUPAC name of 6-(3-chloropropylsulfonyl)hexan-2-one (CID 160941738) is 6-(3-chloropropylsulfonyl)hexan-2-one.
What is the SMILES notation for 6-(3-chloropropylsulfonyl)hexan-2-one?
The canonical SMILES for 6-(3-chloropropylsulfonyl)hexan-2-one is CC(=O)CCCCS(=O)(=O)CCCCl.
What is the InChIKey of 6-(3-chloropropylsulfonyl)hexan-2-one?
The InChIKey is SUPDRXWINXYTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClO3S/c1-9(11)5-2-3-7-14(12,13)8-4-6-10/h2-8H2,1H3.
What are the key properties of 6-(3-chloropropylsulfonyl)hexan-2-one?
6-(3-chloropropylsulfonyl)hexan-2-one has a molecular weight of 240.75 g/mol, XLogP of 1.79, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloropropylsulfonyl)hexan-2-one is sourced from PubChem (CID 160941738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).