2-(2-bromo-3,3,3-trifluoropropyl)sulfonylbutane

C7H12BrF3O2S — CID 64758110

IUPAC2-(2-bromo-3,3,3-trifluoropropyl)sulfonylbutane
SMILESCCC(C)S(=O)(=O)CC(Br)C(F)(F)F
InChIInChI=1S/C7H12BrF3O2S/c1-3-5(2)14(12,13)4-6(8)7(9,10)11/h5-6H,3-4H2,1-2H3
InChIKeyPRLFRKZITZCVRR-UHFFFAOYSA-N
MW297.14 g/mol
LogP2.53
Rot. Bonds4

About 2-(2-bromo-3,3,3-trifluoropropyl)sulfonylbutane

2-(2-bromo-3,3,3-trifluoropropyl)sulfonylbutane (PubChem CID 64758110) has the molecular formula C7H12BrF3O2S and a molecular weight of 297.14 g/mol. Its IUPAC name is 2-(2-bromo-3,3,3-trifluoropropyl)sulfonylbutane.

Molecular Properties

Compound Name2-(2-bromo-3,3,3-trifluoropropyl)sulfonylbutane
PubChem CID64758110
Molecular FormulaC7H12BrF3O2S
Molecular Weight297.14 g/mol
Exact Mass295.97
IUPAC Name2-(2-bromo-3,3,3-trifluoropropyl)sulfonylbutane
SMILESCCC(C)S(=O)(=O)CC(Br)C(F)(F)F
InChIInChI=1S/C7H12BrF3O2S/c1-3-5(2)14(12,13)4-6(8)7(9,10)11/h5-6H,3-4H2,1-2H3
InChIKeyPRLFRKZITZCVRR-UHFFFAOYSA-N
XLogP2.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.14
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-3,3,3-trifluoropropyl)sulfonylbutane?
The IUPAC name of 2-(2-bromo-3,3,3-trifluoropropyl)sulfonylbutane (CID 64758110) is 2-(2-bromo-3,3,3-trifluoropropyl)sulfonylbutane.
What is the SMILES notation for 2-(2-bromo-3,3,3-trifluoropropyl)sulfonylbutane?
The canonical SMILES for 2-(2-bromo-3,3,3-trifluoropropyl)sulfonylbutane is CCC(C)S(=O)(=O)CC(Br)C(F)(F)F.
What is the InChIKey of 2-(2-bromo-3,3,3-trifluoropropyl)sulfonylbutane?
The InChIKey is PRLFRKZITZCVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrF3O2S/c1-3-5(2)14(12,13)4-6(8)7(9,10)11/h5-6H,3-4H2,1-2H3.
What are the key properties of 2-(2-bromo-3,3,3-trifluoropropyl)sulfonylbutane?
2-(2-bromo-3,3,3-trifluoropropyl)sulfonylbutane has a molecular weight of 297.14 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-3,3,3-trifluoropropyl)sulfonylbutane is sourced from PubChem (CID 64758110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).