tris(cyclohexylmethyl-(2-oxocyclohexyl)sulfanium);trifluoride

C39H69F3O3S3 — CID 159306995

IUPACtris(cyclohexylmethyl-(2-oxocyclohexyl)sulfanium);trifluoride
SMILESO=C1CCCCC1[SH+]CC1CCCCC1.O=C1CCCCC1[SH+]CC1CCCCC1.O=C1CCCCC1[SH+]CC1CCCCC1.[F-].[F-].[F-]
InChIInChI=1S/3C13H22OS.3FH/c3*14-12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11;;;/h3*11,13H,1-10H2;3*1H
InChIKeyLCASDHGIMOOJMS-UHFFFAOYSA-N
MW739.17 g/mol
LogP-0.31
Rot. Bonds9

About tris(cyclohexylmethyl-(2-oxocyclohexyl)sulfanium);trifluoride

tris(cyclohexylmethyl-(2-oxocyclohexyl)sulfanium);trifluoride (PubChem CID 159306995) has the molecular formula C39H69F3O3S3 and a molecular weight of 739.17 g/mol. Its IUPAC name is tris(cyclohexylmethyl-(2-oxocyclohexyl)sulfanium);trifluoride.

Molecular Properties

Compound Nametris(cyclohexylmethyl-(2-oxocyclohexyl)sulfanium);trifluoride
PubChem CID159306995
Molecular FormulaC39H69F3O3S3
Molecular Weight739.17 g/mol
Exact Mass738.44
IUPAC Nametris(cyclohexylmethyl-(2-oxocyclohexyl)sulfanium);trifluoride
SMILESO=C1CCCCC1[SH+]CC1CCCCC1.O=C1CCCCC1[SH+]CC1CCCCC1.O=C1CCCCC1[SH+]CC1CCCCC1.[F-].[F-].[F-]
InChIInChI=1S/3C13H22OS.3FH/c3*14-12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11;;;/h3*11,13H,1-10H2;3*1H
InChIKeyLCASDHGIMOOJMS-UHFFFAOYSA-N
XLogP-0.31
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500739.17
LogP ≤ 5-0.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(cyclohexylmethyl-(2-oxocyclohexyl)sulfanium);trifluoride?
The IUPAC name of tris(cyclohexylmethyl-(2-oxocyclohexyl)sulfanium);trifluoride (CID 159306995) is tris(cyclohexylmethyl-(2-oxocyclohexyl)sulfanium);trifluoride.
What is the SMILES notation for tris(cyclohexylmethyl-(2-oxocyclohexyl)sulfanium);trifluoride?
The canonical SMILES for tris(cyclohexylmethyl-(2-oxocyclohexyl)sulfanium);trifluoride is O=C1CCCCC1[SH+]CC1CCCCC1.O=C1CCCCC1[SH+]CC1CCCCC1.O=C1CCCCC1[SH+]CC1CCCCC1.[F-].[F-].[F-].
What is the InChIKey of tris(cyclohexylmethyl-(2-oxocyclohexyl)sulfanium);trifluoride?
The InChIKey is LCASDHGIMOOJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/3C13H22OS.3FH/c3*14-12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11;;;/h3*11,13H,1-10H2;3*1H.
What are the key properties of tris(cyclohexylmethyl-(2-oxocyclohexyl)sulfanium);trifluoride?
tris(cyclohexylmethyl-(2-oxocyclohexyl)sulfanium);trifluoride has a molecular weight of 739.17 g/mol, XLogP of -0.31, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(cyclohexylmethyl-(2-oxocyclohexyl)sulfanium);trifluoride is sourced from PubChem (CID 159306995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).