3,3,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexane-1-sulfonyl chloride;[3,3,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexyl] thiocyanate;molecular chlorine

C15H12Cl3F18NO2S2 — CID 162206299

IUPAC3,3,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexane-1-sulfonyl chloride;[3,3,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexyl] thiocyanate;molecular chlorine
SMILESClCl.N#CSCCC(F)(F)CC(F)(C(F)(F)F)C(F)(F)F.O=S(=O)(Cl)CCC(F)(F)CC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H6F9NS.C7H6ClF9O2S.Cl2/c9-5(10,1-2-19-4-18)3-6(11,7(12,13)14)8(15,16)17;8-20(18,19)2-1-4(9,10)3-5(11,6(12,13)14)7(15,16)17;1-2/h1-3H2;1-3H2;
InChIKeyZSFTXDPCGSJDKE-UHFFFAOYSA-N
MW750.72 g/mol
LogP9.63
Rot. Bonds10

About 3,3,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexane-1-sulfonyl chloride;[3,3,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexyl] thiocyanate;molecular chlorine

3,3,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexane-1-sulfonyl chloride;[3,3,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexyl] thiocyanate;molecular chlorine (PubChem CID 162206299) has the molecular formula C15H12Cl3F18NO2S2 and a molecular weight of 750.72 g/mol. Its IUPAC name is 3,3,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexane-1-sulfonyl chloride;[3,3,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexyl] thiocyanate;molecular chlorine.

Molecular Properties

Compound Name3,3,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexane-1-sulfonyl chloride;[3,3,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexyl] thiocyanate;molecular chlorine
PubChem CID162206299
Molecular FormulaC15H12Cl3F18NO2S2
Molecular Weight750.72 g/mol
Exact Mass748.91
IUPAC Name3,3,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexane-1-sulfonyl chloride;[3,3,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexyl] thiocyanate;molecular chlorine
SMILESClCl.N#CSCCC(F)(F)CC(F)(C(F)(F)F)C(F)(F)F.O=S(=O)(Cl)CCC(F)(F)CC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H6F9NS.C7H6ClF9O2S.Cl2/c9-5(10,1-2-19-4-18)3-6(11,7(12,13)14)8(15,16)17;8-20(18,19)2-1-4(9,10)3-5(11,6(12,13)14)7(15,16)17;1-2/h1-3H2;1-3H2;
InChIKeyZSFTXDPCGSJDKE-UHFFFAOYSA-N
XLogP9.63
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.72
LogP ≤ 59.63
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'}

Analyze 3,3,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexane-1-sulfonyl chloride;[3,3,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexyl] thiocyanate;molecular chlorine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexane-1-sulfonyl chloride;[3,3,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexyl] thiocyanate;molecular chlorine?
The IUPAC name of 3,3,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexane-1-sulfonyl chloride;[3,3,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexyl] thiocyanate;molecular chlorine (CID 162206299) is 3,3,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexane-1-sulfonyl chloride;[3,3,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexyl] thiocyanate;molecular chlorine.
What is the SMILES notation for 3,3,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexane-1-sulfonyl chloride;[3,3,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexyl] thiocyanate;molecular chlorine?
The canonical SMILES for 3,3,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexane-1-sulfonyl chloride;[3,3,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexyl] thiocyanate;molecular chlorine is ClCl.N#CSCCC(F)(F)CC(F)(C(F)(F)F)C(F)(F)F.O=S(=O)(Cl)CCC(F)(F)CC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,3,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexane-1-sulfonyl chloride;[3,3,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexyl] thiocyanate;molecular chlorine?
The InChIKey is ZSFTXDPCGSJDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F9NS.C7H6ClF9O2S.Cl2/c9-5(10,1-2-19-4-18)3-6(11,7(12,13)14)8(15,16)17;8-20(18,19)2-1-4(9,10)3-5(11,6(12,13)14)7(15,16)17;1-2/h1-3H2;1-3H2;.
What are the key properties of 3,3,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexane-1-sulfonyl chloride;[3,3,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexyl] thiocyanate;molecular chlorine?
3,3,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexane-1-sulfonyl chloride;[3,3,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexyl] thiocyanate;molecular chlorine has a molecular weight of 750.72 g/mol, XLogP of 9.63, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexane-1-sulfonyl chloride;[3,3,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexyl] thiocyanate;molecular chlorine is sourced from PubChem (CID 162206299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).