3-[4-(bromomethyl)-2-fluorophenoxy]thiolane 1,1-dioxide

C11H12BrFO3S — CID 107691677

IUPAC3-[4-(bromomethyl)-2-fluorophenoxy]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(Oc2ccc(CBr)cc2F)C1
InChIInChI=1S/C11H12BrFO3S/c12-6-8-1-2-11(10(13)5-8)16-9-3-4-17(14,15)7-9/h1-2,5,9H,3-4,6-7H2
InChIKeyAATFQTOVCDKCOD-UHFFFAOYSA-N
MW323.18 g/mol
LogP2.29
Rot. Bonds3

About 3-[4-(bromomethyl)-2-fluorophenoxy]thiolane 1,1-dioxide

3-[4-(bromomethyl)-2-fluorophenoxy]thiolane 1,1-dioxide (PubChem CID 107691677) has the molecular formula C11H12BrFO3S and a molecular weight of 323.18 g/mol. Its IUPAC name is 3-[4-(bromomethyl)-2-fluorophenoxy]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[4-(bromomethyl)-2-fluorophenoxy]thiolane 1,1-dioxide
PubChem CID107691677
Molecular FormulaC11H12BrFO3S
Molecular Weight323.18 g/mol
Exact Mass321.97
IUPAC Name3-[4-(bromomethyl)-2-fluorophenoxy]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(Oc2ccc(CBr)cc2F)C1
InChIInChI=1S/C11H12BrFO3S/c12-6-8-1-2-11(10(13)5-8)16-9-3-4-17(14,15)7-9/h1-2,5,9H,3-4,6-7H2
InChIKeyAATFQTOVCDKCOD-UHFFFAOYSA-N
XLogP2.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.18
LogP ≤ 52.29
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

1-[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]propan-2-amine
CID 107692941
N-[[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]methyl]propan-1-amine
CID 107687258
1-[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]ethanone
CID 113389568
3-[2-(bromomethyl)phenoxy]thiolane 1,1-dioxide
CID 61058893
3-[4-(bromomethyl)-2,6-dimethylphenoxy]thiolane 1,1-dioxide
CID 54914835
5-bromo-2-(1,1-dioxothiolan-3-yl)oxyaniline
CID 65429229
[2-(1,1-dioxothiolan-3-yl)oxy-6-fluorophenyl]methanamine
CID 54914821
3-[4-(bromomethyl)-2-chloro-6-methoxyphenoxy]thiolane 1,1-dioxide
CID 54914834
3-naphthalen-1-yloxythiolane 1,1-dioxide
CID 62113334
3-[1-bromo-3-(3-fluoro-4-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide
CID 66049506
N-[[4-(1,1-dioxothiolan-3-yl)oxy-3-methoxyphenyl]methyl]cyclopropanamine
CID 61057658
2-[4-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine
CID 54914820

Frequently Asked Questions

What is the IUPAC name of 3-[4-(bromomethyl)-2-fluorophenoxy]thiolane 1,1-dioxide?
The IUPAC name of 3-[4-(bromomethyl)-2-fluorophenoxy]thiolane 1,1-dioxide (CID 107691677) is 3-[4-(bromomethyl)-2-fluorophenoxy]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[4-(bromomethyl)-2-fluorophenoxy]thiolane 1,1-dioxide?
The canonical SMILES for 3-[4-(bromomethyl)-2-fluorophenoxy]thiolane 1,1-dioxide is O=S1(=O)CCC(Oc2ccc(CBr)cc2F)C1.
What is the InChIKey of 3-[4-(bromomethyl)-2-fluorophenoxy]thiolane 1,1-dioxide?
The InChIKey is AATFQTOVCDKCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFO3S/c12-6-8-1-2-11(10(13)5-8)16-9-3-4-17(14,15)7-9/h1-2,5,9H,3-4,6-7H2.
What are the key properties of 3-[4-(bromomethyl)-2-fluorophenoxy]thiolane 1,1-dioxide?
3-[4-(bromomethyl)-2-fluorophenoxy]thiolane 1,1-dioxide has a molecular weight of 323.18 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(bromomethyl)-2-fluorophenoxy]thiolane 1,1-dioxide is sourced from PubChem (CID 107691677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).