(4-chlorophenyl)-tetrafluoro-(2-phenylethynyl)-λ6-sulfane

C14H9ClF4S — CID 90100966

IUPAC(4-chlorophenyl)-tetrafluoro-(2-phenylethynyl)-λ6-sulfane
SMILESFS(F)(F)(F)(C#Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C14H9ClF4S/c15-13-6-8-14(9-7-13)20(16,17,18,19)11-10-12-4-2-1-3-5-12/h1-9H
InChIKeyBHLSQAKTRDAPOE-UHFFFAOYSA-N
MW320.74 g/mol
LogP6.12
Rot. Bonds1

About (4-chlorophenyl)-tetrafluoro-(2-phenylethynyl)-λ6-sulfane

(4-chlorophenyl)-tetrafluoro-(2-phenylethynyl)-λ6-sulfane (PubChem CID 90100966) has the molecular formula C14H9ClF4S and a molecular weight of 320.74 g/mol. Its IUPAC name is (4-chlorophenyl)-tetrafluoro-(2-phenylethynyl)-λ6-sulfane.

Molecular Properties

Compound Name(4-chlorophenyl)-tetrafluoro-(2-phenylethynyl)-λ6-sulfane
PubChem CID90100966
Molecular FormulaC14H9ClF4S
Molecular Weight320.74 g/mol
Exact Mass320.00
IUPAC Name(4-chlorophenyl)-tetrafluoro-(2-phenylethynyl)-λ6-sulfane
SMILESFS(F)(F)(F)(C#Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C14H9ClF4S/c15-13-6-8-14(9-7-13)20(16,17,18,19)11-10-12-4-2-1-3-5-12/h1-9H
InChIKeyBHLSQAKTRDAPOE-UHFFFAOYSA-N
XLogP6.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.74
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-tetrafluoro-(2-phenylethynyl)-λ6-sulfane?
The IUPAC name of (4-chlorophenyl)-tetrafluoro-(2-phenylethynyl)-λ6-sulfane (CID 90100966) is (4-chlorophenyl)-tetrafluoro-(2-phenylethynyl)-λ6-sulfane.
What is the SMILES notation for (4-chlorophenyl)-tetrafluoro-(2-phenylethynyl)-λ6-sulfane?
The canonical SMILES for (4-chlorophenyl)-tetrafluoro-(2-phenylethynyl)-λ6-sulfane is FS(F)(F)(F)(C#Cc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)-tetrafluoro-(2-phenylethynyl)-λ6-sulfane?
The InChIKey is BHLSQAKTRDAPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF4S/c15-13-6-8-14(9-7-13)20(16,17,18,19)11-10-12-4-2-1-3-5-12/h1-9H.
What are the key properties of (4-chlorophenyl)-tetrafluoro-(2-phenylethynyl)-λ6-sulfane?
(4-chlorophenyl)-tetrafluoro-(2-phenylethynyl)-λ6-sulfane has a molecular weight of 320.74 g/mol, XLogP of 6.12, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-tetrafluoro-(2-phenylethynyl)-λ6-sulfane is sourced from PubChem (CID 90100966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).