4-(2-bromo-3,3,3-trifluoropropyl)sulfonyloxane

C8H12BrF3O3S — CID 64757515

IUPAC4-(2-bromo-3,3,3-trifluoropropyl)sulfonyloxane
SMILESO=S(=O)(CC(Br)C(F)(F)F)C1CCOCC1
InChIInChI=1S/C8H12BrF3O3S/c9-7(8(10,11)12)5-16(13,14)6-1-3-15-4-2-6/h6-7H,1-5H2
InChIKeyKLTVMMBEUCEXBA-UHFFFAOYSA-N
MW325.15 g/mol
LogP1.91
Rot. Bonds3

About 4-(2-bromo-3,3,3-trifluoropropyl)sulfonyloxane

4-(2-bromo-3,3,3-trifluoropropyl)sulfonyloxane (PubChem CID 64757515) has the molecular formula C8H12BrF3O3S and a molecular weight of 325.15 g/mol. Its IUPAC name is 4-(2-bromo-3,3,3-trifluoropropyl)sulfonyloxane.

Molecular Properties

Compound Name4-(2-bromo-3,3,3-trifluoropropyl)sulfonyloxane
PubChem CID64757515
Molecular FormulaC8H12BrF3O3S
Molecular Weight325.15 g/mol
Exact Mass323.96
IUPAC Name4-(2-bromo-3,3,3-trifluoropropyl)sulfonyloxane
SMILESO=S(=O)(CC(Br)C(F)(F)F)C1CCOCC1
InChIInChI=1S/C8H12BrF3O3S/c9-7(8(10,11)12)5-16(13,14)6-1-3-15-4-2-6/h6-7H,1-5H2
InChIKeyKLTVMMBEUCEXBA-UHFFFAOYSA-N
XLogP1.91
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 ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-Bromo-3,3,3-trifluoropropyl)sulfanyloxane
CID 64757923
2-[(2-Bromo-3,3,3-trifluoropropyl)sulfonylmethyl]oxolane
CID 106493736
3-(2-Bromo-3,3,3-trifluoropropyl)sulfonyl-2-methyloxolane
CID 107746976
4-(3-Bromopropylsulfonyl)oxane
CID 62995869
4-(4-Bromobutylsulfonyl)oxane
CID 62996053
4-(5-Bromopentylsulfonyl)oxane
CID 64209768

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-3,3,3-trifluoropropyl)sulfonyloxane?
The IUPAC name of 4-(2-bromo-3,3,3-trifluoropropyl)sulfonyloxane (CID 64757515) is 4-(2-bromo-3,3,3-trifluoropropyl)sulfonyloxane.
What is the SMILES notation for 4-(2-bromo-3,3,3-trifluoropropyl)sulfonyloxane?
The canonical SMILES for 4-(2-bromo-3,3,3-trifluoropropyl)sulfonyloxane is O=S(=O)(CC(Br)C(F)(F)F)C1CCOCC1.
What is the InChIKey of 4-(2-bromo-3,3,3-trifluoropropyl)sulfonyloxane?
The InChIKey is KLTVMMBEUCEXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrF3O3S/c9-7(8(10,11)12)5-16(13,14)6-1-3-15-4-2-6/h6-7H,1-5H2.
What are the key properties of 4-(2-bromo-3,3,3-trifluoropropyl)sulfonyloxane?
4-(2-bromo-3,3,3-trifluoropropyl)sulfonyloxane has a molecular weight of 325.15 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-3,3,3-trifluoropropyl)sulfonyloxane is sourced from PubChem (CID 64757515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).