1-(2-bromo-3,3,3-trifluoropropyl)sulfonylbutane

C7H12BrF3O2S — CID 64757712

IUPAC1-(2-bromo-3,3,3-trifluoropropyl)sulfonylbutane
SMILESCCCCS(=O)(=O)CC(Br)C(F)(F)F
InChIInChI=1S/C7H12BrF3O2S/c1-2-3-4-14(12,13)5-6(8)7(9,10)11/h6H,2-5H2,1H3
InChIKeyNHTJXPOJHWUWSN-UHFFFAOYSA-N
MW297.14 g/mol
LogP2.53
Rot. Bonds5

About 1-(2-bromo-3,3,3-trifluoropropyl)sulfonylbutane

1-(2-bromo-3,3,3-trifluoropropyl)sulfonylbutane (PubChem CID 64757712) has the molecular formula C7H12BrF3O2S and a molecular weight of 297.14 g/mol. Its IUPAC name is 1-(2-bromo-3,3,3-trifluoropropyl)sulfonylbutane.

Molecular Properties

Compound Name1-(2-bromo-3,3,3-trifluoropropyl)sulfonylbutane
PubChem CID64757712
Molecular FormulaC7H12BrF3O2S
Molecular Weight297.14 g/mol
Exact Mass295.97
IUPAC Name1-(2-bromo-3,3,3-trifluoropropyl)sulfonylbutane
SMILESCCCCS(=O)(=O)CC(Br)C(F)(F)F
InChIInChI=1S/C7H12BrF3O2S/c1-2-3-4-14(12,13)5-6(8)7(9,10)11/h6H,2-5H2,1H3
InChIKeyNHTJXPOJHWUWSN-UHFFFAOYSA-N
XLogP2.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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 1-(2-bromo-3,3,3-trifluoropropyl)sulfonylbutane?
The IUPAC name of 1-(2-bromo-3,3,3-trifluoropropyl)sulfonylbutane (CID 64757712) is 1-(2-bromo-3,3,3-trifluoropropyl)sulfonylbutane.
What is the SMILES notation for 1-(2-bromo-3,3,3-trifluoropropyl)sulfonylbutane?
The canonical SMILES for 1-(2-bromo-3,3,3-trifluoropropyl)sulfonylbutane is CCCCS(=O)(=O)CC(Br)C(F)(F)F.
What is the InChIKey of 1-(2-bromo-3,3,3-trifluoropropyl)sulfonylbutane?
The InChIKey is NHTJXPOJHWUWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrF3O2S/c1-2-3-4-14(12,13)5-6(8)7(9,10)11/h6H,2-5H2,1H3.
What are the key properties of 1-(2-bromo-3,3,3-trifluoropropyl)sulfonylbutane?
1-(2-bromo-3,3,3-trifluoropropyl)sulfonylbutane has a molecular weight of 297.14 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3,3,3-trifluoropropyl)sulfonylbutane is sourced from PubChem (CID 64757712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).