6-(3-chloropropylsulfonyl)-1,1,1,2,2-pentafluorohexane

C9H14ClF5O2S — CID 88547170

IUPAC6-(3-chloropropylsulfonyl)-1,1,1,2,2-pentafluorohexane
SMILESO=S(=O)(CCCCl)CCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C9H14ClF5O2S/c10-5-3-7-18(16,17)6-2-1-4-8(11,12)9(13,14)15/h1-7H2
InChIKeyJREDVFUUNQAPIT-UHFFFAOYSA-N
MW316.72 g/mol
LogP3.40
Rot. Bonds8

About 6-(3-chloropropylsulfonyl)-1,1,1,2,2-pentafluorohexane

6-(3-chloropropylsulfonyl)-1,1,1,2,2-pentafluorohexane (PubChem CID 88547170) has the molecular formula C9H14ClF5O2S and a molecular weight of 316.72 g/mol. Its IUPAC name is 6-(3-chloropropylsulfonyl)-1,1,1,2,2-pentafluorohexane.

Molecular Properties

Compound Name6-(3-chloropropylsulfonyl)-1,1,1,2,2-pentafluorohexane
PubChem CID88547170
Molecular FormulaC9H14ClF5O2S
Molecular Weight316.72 g/mol
Exact Mass316.03
IUPAC Name6-(3-chloropropylsulfonyl)-1,1,1,2,2-pentafluorohexane
SMILESO=S(=O)(CCCCl)CCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C9H14ClF5O2S/c10-5-3-7-18(16,17)6-2-1-4-8(11,12)9(13,14)15/h1-7H2
InChIKeyJREDVFUUNQAPIT-UHFFFAOYSA-N
XLogP3.40
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.72
LogP ≤ 53.40
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloropropylsulfonyl)-1,1,1,2,2-pentafluorohexane?
The IUPAC name of 6-(3-chloropropylsulfonyl)-1,1,1,2,2-pentafluorohexane (CID 88547170) is 6-(3-chloropropylsulfonyl)-1,1,1,2,2-pentafluorohexane.
What is the SMILES notation for 6-(3-chloropropylsulfonyl)-1,1,1,2,2-pentafluorohexane?
The canonical SMILES for 6-(3-chloropropylsulfonyl)-1,1,1,2,2-pentafluorohexane is O=S(=O)(CCCCl)CCCCC(F)(F)C(F)(F)F.
What is the InChIKey of 6-(3-chloropropylsulfonyl)-1,1,1,2,2-pentafluorohexane?
The InChIKey is JREDVFUUNQAPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClF5O2S/c10-5-3-7-18(16,17)6-2-1-4-8(11,12)9(13,14)15/h1-7H2.
What are the key properties of 6-(3-chloropropylsulfonyl)-1,1,1,2,2-pentafluorohexane?
6-(3-chloropropylsulfonyl)-1,1,1,2,2-pentafluorohexane has a molecular weight of 316.72 g/mol, XLogP of 3.40, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloropropylsulfonyl)-1,1,1,2,2-pentafluorohexane is sourced from PubChem (CID 88547170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).