2-[(2-bromo-3,3,3-trifluoropropyl)sulfonylmethyl]oxolane

C8H12BrF3O3S — CID 106493736

IUPAC2-[(2-bromo-3,3,3-trifluoropropyl)sulfonylmethyl]oxolane
SMILESO=S(=O)(CC1CCCO1)CC(Br)C(F)(F)F
InChIInChI=1S/C8H12BrF3O3S/c9-7(8(10,11)12)5-16(13,14)4-6-2-1-3-15-6/h6-7H,1-5H2
InChIKeyZRVHWPNNVJZRQM-UHFFFAOYSA-N
MW325.15 g/mol
LogP1.91
Rot. Bonds4

About 2-[(2-bromo-3,3,3-trifluoropropyl)sulfonylmethyl]oxolane

2-[(2-bromo-3,3,3-trifluoropropyl)sulfonylmethyl]oxolane (PubChem CID 106493736) has the molecular formula C8H12BrF3O3S and a molecular weight of 325.15 g/mol. Its IUPAC name is 2-[(2-bromo-3,3,3-trifluoropropyl)sulfonylmethyl]oxolane.

Molecular Properties

Compound Name2-[(2-bromo-3,3,3-trifluoropropyl)sulfonylmethyl]oxolane
PubChem CID106493736
Molecular FormulaC8H12BrF3O3S
Molecular Weight325.15 g/mol
Exact Mass323.96
IUPAC Name2-[(2-bromo-3,3,3-trifluoropropyl)sulfonylmethyl]oxolane
SMILESO=S(=O)(CC1CCCO1)CC(Br)C(F)(F)F
InChIInChI=1S/C8H12BrF3O3S/c9-7(8(10,11)12)5-16(13,14)4-6-2-1-3-15-6/h6-7H,1-5H2
InChIKeyZRVHWPNNVJZRQM-UHFFFAOYSA-N
XLogP1.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.15
LogP ≤ 51.91
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 2-[(2-bromo-3,3,3-trifluoropropyl)sulfonylmethyl]oxolane?
The IUPAC name of 2-[(2-bromo-3,3,3-trifluoropropyl)sulfonylmethyl]oxolane (CID 106493736) is 2-[(2-bromo-3,3,3-trifluoropropyl)sulfonylmethyl]oxolane.
What is the SMILES notation for 2-[(2-bromo-3,3,3-trifluoropropyl)sulfonylmethyl]oxolane?
The canonical SMILES for 2-[(2-bromo-3,3,3-trifluoropropyl)sulfonylmethyl]oxolane is O=S(=O)(CC1CCCO1)CC(Br)C(F)(F)F.
What is the InChIKey of 2-[(2-bromo-3,3,3-trifluoropropyl)sulfonylmethyl]oxolane?
The InChIKey is ZRVHWPNNVJZRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrF3O3S/c9-7(8(10,11)12)5-16(13,14)4-6-2-1-3-15-6/h6-7H,1-5H2.
What are the key properties of 2-[(2-bromo-3,3,3-trifluoropropyl)sulfonylmethyl]oxolane?
2-[(2-bromo-3,3,3-trifluoropropyl)sulfonylmethyl]oxolane has a molecular weight of 325.15 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-3,3,3-trifluoropropyl)sulfonylmethyl]oxolane is sourced from PubChem (CID 106493736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).