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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Related Compounds

3-(3-bromo-5-fluorophenoxy)thiolane 1,1-dioxide
CID 81331541
1-(3-chloroprop-1-ynyl)-3-cyclohexyloxy-5-fluorobenzene
CID 81326053
1-(4-chlorobut-1-ynyl)-3-(cyclobutylmethoxy)-5-fluorobenzene
CID 81326215
3-[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]thiolane 1,1-dioxide
CID 63214327
4-[3-fluoro-5-(oxan-3-yloxy)phenyl]but-3-yn-1-ol
CID 107137047
3-[3-fluoro-5-(4-methylcyclohexyl)oxyphenyl]prop-2-yn-1-amine
CID 81326142
3-(4-bromo-3,5-dimethylphenoxy)thiolane 1,1-dioxide
CID 107723638
4-(1,1-dioxothiolan-3-yl)oxybenzonitrile
CID 61058416
3-[3-fluoro-5-(3-methylcyclohexyl)oxyphenyl]prop-2-yn-1-amine
CID 81325530
[4-(4-chlorobut-1-ynyl)phenoxy]cycloheptane
CID 82922202
3-[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]thiolane 1,1-dioxide
CID 54914742
1-(4-chlorobut-1-ynyl)-3-(4-ethylcyclohexyl)oxybenzene
CID 64774026

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).