3-[3-(4-chlorobut-1-ynyl)-5-fluorophenoxy]thiolane 1,1-dioxide

C14H14ClFO3S — CID 81325753

IUPAC3-[3-(4-chlorobut-1-ynyl)-5-fluorophenoxy]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(Oc2cc(F)cc(C#CCCCl)c2)C1
InChIInChI=1S/C14H14ClFO3S/c15-5-2-1-3-11-7-12(16)9-14(8-11)19-13-4-6-20(17,18)10-13/h7-9,13H,2,4-6,10H2
InChIKeyOCPNBYJKUYVZNP-UHFFFAOYSA-N
MW316.78 g/mol
LogP2.37
Rot. Bonds3

About 3-[3-(4-chlorobut-1-ynyl)-5-fluorophenoxy]thiolane 1,1-dioxide

3-[3-(4-chlorobut-1-ynyl)-5-fluorophenoxy]thiolane 1,1-dioxide (PubChem CID 81325753) has the molecular formula C14H14ClFO3S and a molecular weight of 316.78 g/mol. Its IUPAC name is 3-[3-(4-chlorobut-1-ynyl)-5-fluorophenoxy]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[3-(4-chlorobut-1-ynyl)-5-fluorophenoxy]thiolane 1,1-dioxide
PubChem CID81325753
Molecular FormulaC14H14ClFO3S
Molecular Weight316.78 g/mol
Exact Mass316.03
IUPAC Name3-[3-(4-chlorobut-1-ynyl)-5-fluorophenoxy]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(Oc2cc(F)cc(C#CCCCl)c2)C1
InChIInChI=1S/C14H14ClFO3S/c15-5-2-1-3-11-7-12(16)9-14(8-11)19-13-4-6-20(17,18)10-13/h7-9,13H,2,4-6,10H2
InChIKeyOCPNBYJKUYVZNP-UHFFFAOYSA-N
XLogP2.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.78
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorobut-1-ynyl)-5-fluorophenoxy]thiolane 1,1-dioxide?
The IUPAC name of 3-[3-(4-chlorobut-1-ynyl)-5-fluorophenoxy]thiolane 1,1-dioxide (CID 81325753) is 3-[3-(4-chlorobut-1-ynyl)-5-fluorophenoxy]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[3-(4-chlorobut-1-ynyl)-5-fluorophenoxy]thiolane 1,1-dioxide?
The canonical SMILES for 3-[3-(4-chlorobut-1-ynyl)-5-fluorophenoxy]thiolane 1,1-dioxide is O=S1(=O)CCC(Oc2cc(F)cc(C#CCCCl)c2)C1.
What is the InChIKey of 3-[3-(4-chlorobut-1-ynyl)-5-fluorophenoxy]thiolane 1,1-dioxide?
The InChIKey is OCPNBYJKUYVZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFO3S/c15-5-2-1-3-11-7-12(16)9-14(8-11)19-13-4-6-20(17,18)10-13/h7-9,13H,2,4-6,10H2.
What are the key properties of 3-[3-(4-chlorobut-1-ynyl)-5-fluorophenoxy]thiolane 1,1-dioxide?
3-[3-(4-chlorobut-1-ynyl)-5-fluorophenoxy]thiolane 1,1-dioxide has a molecular weight of 316.78 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorobut-1-ynyl)-5-fluorophenoxy]thiolane 1,1-dioxide is sourced from PubChem (CID 81325753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).