4-(3-chloropropylsulfonyl)-1,1,1-trifluorobutane

C7H12ClF3O2S — CID 88547149

IUPAC4-(3-chloropropylsulfonyl)-1,1,1-trifluorobutane
SMILESO=S(=O)(CCCCl)CCCC(F)(F)F
InChIInChI=1S/C7H12ClF3O2S/c8-4-2-6-14(12,13)5-1-3-7(9,10)11/h1-6H2
InChIKeyLUQRODOPBOHVJY-UHFFFAOYSA-N
MW252.68 g/mol
LogP2.37
Rot. Bonds6

About 4-(3-chloropropylsulfonyl)-1,1,1-trifluorobutane

4-(3-chloropropylsulfonyl)-1,1,1-trifluorobutane (PubChem CID 88547149) has the molecular formula C7H12ClF3O2S and a molecular weight of 252.68 g/mol. Its IUPAC name is 4-(3-chloropropylsulfonyl)-1,1,1-trifluorobutane.

Molecular Properties

Compound Name4-(3-chloropropylsulfonyl)-1,1,1-trifluorobutane
PubChem CID88547149
Molecular FormulaC7H12ClF3O2S
Molecular Weight252.68 g/mol
Exact Mass252.02
IUPAC Name4-(3-chloropropylsulfonyl)-1,1,1-trifluorobutane
SMILESO=S(=O)(CCCCl)CCCC(F)(F)F
InChIInChI=1S/C7H12ClF3O2S/c8-4-2-6-14(12,13)5-1-3-7(9,10)11/h1-6H2
InChIKeyLUQRODOPBOHVJY-UHFFFAOYSA-N
XLogP2.37
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.68
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-(3-chloropropylsulfonyl)-1,1,1-trifluoropentane
CID 88547155
1,1,1-trifluoro-4-(4,4,4-trifluorobutylsulfonyl)butane
CID 87090137
6-(3-chloropropylsulfonyl)-1,1,1,2,2-pentafluorohexane
CID 88547170
3-chloro-N-(4,4,4-trifluorobutyl)propane-1-sulfonamide
CID 115521751
6-chloro-1,1,1-trifluorohexane
CID 54556371
1,1,1-trifluoro-4-methylsulfonylbutane
CID 89466029
N-(3-chloropropyl)-N-cyclobutyl-4,4,4-trifluorobutane-1-sulfonamide
CID 102873424
3-chloro-N-methyl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide
CID 60890473
N-(4-chloro-2,2-dimethylbutyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 106146106
N-(1,3-dichloro-2-methylpropan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83059299
2,2-dimethyl-3-(4,4,4-trifluorobutylsulfonyl)propanoic acid
CID 87112801
azane;fluoro 4,4,4-trifluorobutane-1-sulfonate
CID 175312917

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloropropylsulfonyl)-1,1,1-trifluorobutane?
The IUPAC name of 4-(3-chloropropylsulfonyl)-1,1,1-trifluorobutane (CID 88547149) is 4-(3-chloropropylsulfonyl)-1,1,1-trifluorobutane.
What is the SMILES notation for 4-(3-chloropropylsulfonyl)-1,1,1-trifluorobutane?
The canonical SMILES for 4-(3-chloropropylsulfonyl)-1,1,1-trifluorobutane is O=S(=O)(CCCCl)CCCC(F)(F)F.
What is the InChIKey of 4-(3-chloropropylsulfonyl)-1,1,1-trifluorobutane?
The InChIKey is LUQRODOPBOHVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClF3O2S/c8-4-2-6-14(12,13)5-1-3-7(9,10)11/h1-6H2.
What are the key properties of 4-(3-chloropropylsulfonyl)-1,1,1-trifluorobutane?
4-(3-chloropropylsulfonyl)-1,1,1-trifluorobutane has a molecular weight of 252.68 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropropylsulfonyl)-1,1,1-trifluorobutane is sourced from PubChem (CID 88547149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).