molecular chlorine;7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octane-1-sulfonyl chloride;[7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octyl] thiocyanate

C23H20Cl3F26NO2S2 — CID 160648075

IUPACmolecular chlorine;7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octane-1-sulfonyl chloride;[7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octyl] thiocyanate
SMILESClCl.N#CSCCC(CC(CC(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F.O=S(=O)(Cl)CCC(CC(CC(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H10F13NS.C11H10ClF13O2S.Cl2/c13-8(11(20,21)22,12(23,24)25)4-7(10(17,18)19)3-6(9(14,15)16)1-2-27-5-26;12-28(26,27)2-1-5(8(14,15)16)3-6(9(17,18)19)4-7(13,10(20,21)22)11(23,24)25;1-2/h6-7H,1-4H2;5-6H,1-4H2;
InChIKeyRKBAREYOLPHYIO-UHFFFAOYSA-N
MW1006.86 g/mol
LogP13.86
Rot. Bonds14

About molecular chlorine;7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octane-1-sulfonyl chloride;[7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octyl] thiocyanate

molecular chlorine;7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octane-1-sulfonyl chloride;[7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octyl] thiocyanate (PubChem CID 160648075) has the molecular formula C23H20Cl3F26NO2S2 and a molecular weight of 1006.86 g/mol. Its IUPAC name is molecular chlorine;7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octane-1-sulfonyl chloride;[7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octyl] thiocyanate.

Molecular Properties

Compound Namemolecular chlorine;7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octane-1-sulfonyl chloride;[7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octyl] thiocyanate
PubChem CID160648075
Molecular FormulaC23H20Cl3F26NO2S2
Molecular Weight1006.86 g/mol
Exact Mass1004.96
IUPAC Namemolecular chlorine;7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octane-1-sulfonyl chloride;[7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octyl] thiocyanate
SMILESClCl.N#CSCCC(CC(CC(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F.O=S(=O)(Cl)CCC(CC(CC(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H10F13NS.C11H10ClF13O2S.Cl2/c13-8(11(20,21)22,12(23,24)25)4-7(10(17,18)19)3-6(9(14,15)16)1-2-27-5-26;12-28(26,27)2-1-5(8(14,15)16)3-6(9(17,18)19)4-7(13,10(20,21)22)11(23,24)25;1-2/h6-7H,1-4H2;5-6H,1-4H2;
InChIKeyRKBAREYOLPHYIO-UHFFFAOYSA-N
XLogP13.86
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001006.86
LogP ≤ 513.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of molecular chlorine;7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octane-1-sulfonyl chloride;[7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octyl] thiocyanate?
The IUPAC name of molecular chlorine;7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octane-1-sulfonyl chloride;[7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octyl] thiocyanate (CID 160648075) is molecular chlorine;7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octane-1-sulfonyl chloride;[7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octyl] thiocyanate.
What is the SMILES notation for molecular chlorine;7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octane-1-sulfonyl chloride;[7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octyl] thiocyanate?
The canonical SMILES for molecular chlorine;7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octane-1-sulfonyl chloride;[7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octyl] thiocyanate is ClCl.N#CSCCC(CC(CC(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F.O=S(=O)(Cl)CCC(CC(CC(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of molecular chlorine;7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octane-1-sulfonyl chloride;[7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octyl] thiocyanate?
The InChIKey is RKBAREYOLPHYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F13NS.C11H10ClF13O2S.Cl2/c13-8(11(20,21)22,12(23,24)25)4-7(10(17,18)19)3-6(9(14,15)16)1-2-27-5-26;12-28(26,27)2-1-5(8(14,15)16)3-6(9(17,18)19)4-7(13,10(20,21)22)11(23,24)25;1-2/h6-7H,1-4H2;5-6H,1-4H2;.
What are the key properties of molecular chlorine;7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octane-1-sulfonyl chloride;[7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octyl] thiocyanate?
molecular chlorine;7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octane-1-sulfonyl chloride;[7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octyl] thiocyanate has a molecular weight of 1006.86 g/mol, XLogP of 13.86, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for molecular chlorine;7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octane-1-sulfonyl chloride;[7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octyl] thiocyanate is sourced from PubChem (CID 160648075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).