3-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-2-methyloxolane

C8H12BrF3O3S — CID 107746976

IUPAC3-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-2-methyloxolane
SMILESCC1OCCC1S(=O)(=O)CC(Br)C(F)(F)F
InChIInChI=1S/C8H12BrF3O3S/c1-5-6(2-3-15-5)16(13,14)4-7(9)8(10,11)12/h5-7H,2-4H2,1H3
InChIKeyGKDVYMIULIHHGH-UHFFFAOYSA-N
MW325.15 g/mol
LogP1.90
Rot. Bonds3

About 3-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-2-methyloxolane

3-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-2-methyloxolane (PubChem CID 107746976) has the molecular formula C8H12BrF3O3S and a molecular weight of 325.15 g/mol. Its IUPAC name is 3-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-2-methyloxolane.

Molecular Properties

Compound Name3-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-2-methyloxolane
PubChem CID107746976
Molecular FormulaC8H12BrF3O3S
Molecular Weight325.15 g/mol
Exact Mass323.96
IUPAC Name3-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-2-methyloxolane
SMILESCC1OCCC1S(=O)(=O)CC(Br)C(F)(F)F
InChIInChI=1S/C8H12BrF3O3S/c1-5-6(2-3-15-5)16(13,14)4-7(9)8(10,11)12/h5-7H,2-4H2,1H3
InChIKeyGKDVYMIULIHHGH-UHFFFAOYSA-N
XLogP1.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.15
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-2-methyloxolane?
The IUPAC name of 3-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-2-methyloxolane (CID 107746976) is 3-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-2-methyloxolane.
What is the SMILES notation for 3-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-2-methyloxolane?
The canonical SMILES for 3-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-2-methyloxolane is CC1OCCC1S(=O)(=O)CC(Br)C(F)(F)F.
What is the InChIKey of 3-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-2-methyloxolane?
The InChIKey is GKDVYMIULIHHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrF3O3S/c1-5-6(2-3-15-5)16(13,14)4-7(9)8(10,11)12/h5-7H,2-4H2,1H3.
What are the key properties of 3-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-2-methyloxolane?
3-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-2-methyloxolane has a molecular weight of 325.15 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-2-methyloxolane is sourced from PubChem (CID 107746976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).