1,3,5-tricyclohexyl-2-(1,1,2,2,3,3-hexafluoro-3-hydroxysulfanylpropyl)sulfanyloxybenzene;tris(3-methoxyphenyl)sulfanium

C48H57F6O5S3+ — CID 144560835

IUPAC1,3,5-tricyclohexyl-2-(1,1,2,2,3,3-hexafluoro-3-hydroxysulfanylpropyl)sulfanyloxybenzene;tris(3-methoxyphenyl)sulfanium
SMILESCOc1cccc([S+](c2cccc(OC)c2)c2cccc(OC)c2)c1.OSC(F)(F)C(F)(F)C(F)(F)SOc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C27H36F6O2S2.C21H21O3S/c28-25(29,26(30,31)36-34)27(32,33)37-35-24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;1-22-16-7-4-10-19(13-16)25(20-11-5-8-17(14-20)23-2)21-12-6-9-18(15-21)24-3/h16-20,34H,1-15H2;4-15H,1-3H3/q;+1
InChIKeyWHONILPYRYUNKV-UHFFFAOYSA-N
MW924.17 g/mol
LogP15.69
Rot. Bonds15

About 1,3,5-tricyclohexyl-2-(1,1,2,2,3,3-hexafluoro-3-hydroxysulfanylpropyl)sulfanyloxybenzene;tris(3-methoxyphenyl)sulfanium

1,3,5-tricyclohexyl-2-(1,1,2,2,3,3-hexafluoro-3-hydroxysulfanylpropyl)sulfanyloxybenzene;tris(3-methoxyphenyl)sulfanium (PubChem CID 144560835) has the molecular formula C48H57F6O5S3+ and a molecular weight of 924.17 g/mol. Its IUPAC name is 1,3,5-tricyclohexyl-2-(1,1,2,2,3,3-hexafluoro-3-hydroxysulfanylpropyl)sulfanyloxybenzene;tris(3-methoxyphenyl)sulfanium.

Molecular Properties

Compound Name1,3,5-tricyclohexyl-2-(1,1,2,2,3,3-hexafluoro-3-hydroxysulfanylpropyl)sulfanyloxybenzene;tris(3-methoxyphenyl)sulfanium
PubChem CID144560835
Molecular FormulaC48H57F6O5S3+
Molecular Weight924.17 g/mol
Exact Mass923.33
IUPAC Name1,3,5-tricyclohexyl-2-(1,1,2,2,3,3-hexafluoro-3-hydroxysulfanylpropyl)sulfanyloxybenzene;tris(3-methoxyphenyl)sulfanium
SMILESCOc1cccc([S+](c2cccc(OC)c2)c2cccc(OC)c2)c1.OSC(F)(F)C(F)(F)C(F)(F)SOc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C27H36F6O2S2.C21H21O3S/c28-25(29,26(30,31)36-34)27(32,33)37-35-24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;1-22-16-7-4-10-19(13-16)25(20-11-5-8-17(14-20)23-2)21-12-6-9-18(15-21)24-3/h16-20,34H,1-15H2;4-15H,1-3H3/q;+1
InChIKeyWHONILPYRYUNKV-UHFFFAOYSA-N
XLogP15.69
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500924.17
LogP ≤ 515.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-tricyclohexyl-2-(1,1,2,2,3,3-hexafluoro-3-hydroxysulfanylpropyl)sulfanyloxybenzene;tris(3-methoxyphenyl)sulfanium?
The IUPAC name of 1,3,5-tricyclohexyl-2-(1,1,2,2,3,3-hexafluoro-3-hydroxysulfanylpropyl)sulfanyloxybenzene;tris(3-methoxyphenyl)sulfanium (CID 144560835) is 1,3,5-tricyclohexyl-2-(1,1,2,2,3,3-hexafluoro-3-hydroxysulfanylpropyl)sulfanyloxybenzene;tris(3-methoxyphenyl)sulfanium.
What is the SMILES notation for 1,3,5-tricyclohexyl-2-(1,1,2,2,3,3-hexafluoro-3-hydroxysulfanylpropyl)sulfanyloxybenzene;tris(3-methoxyphenyl)sulfanium?
The canonical SMILES for 1,3,5-tricyclohexyl-2-(1,1,2,2,3,3-hexafluoro-3-hydroxysulfanylpropyl)sulfanyloxybenzene;tris(3-methoxyphenyl)sulfanium is COc1cccc([S+](c2cccc(OC)c2)c2cccc(OC)c2)c1.OSC(F)(F)C(F)(F)C(F)(F)SOc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.
What is the InChIKey of 1,3,5-tricyclohexyl-2-(1,1,2,2,3,3-hexafluoro-3-hydroxysulfanylpropyl)sulfanyloxybenzene;tris(3-methoxyphenyl)sulfanium?
The InChIKey is WHONILPYRYUNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F6O2S2.C21H21O3S/c28-25(29,26(30,31)36-34)27(32,33)37-35-24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;1-22-16-7-4-10-19(13-16)25(20-11-5-8-17(14-20)23-2)21-12-6-9-18(15-21)24-3/h16-20,34H,1-15H2;4-15H,1-3H3/q;+1.
What are the key properties of 1,3,5-tricyclohexyl-2-(1,1,2,2,3,3-hexafluoro-3-hydroxysulfanylpropyl)sulfanyloxybenzene;tris(3-methoxyphenyl)sulfanium?
1,3,5-tricyclohexyl-2-(1,1,2,2,3,3-hexafluoro-3-hydroxysulfanylpropyl)sulfanyloxybenzene;tris(3-methoxyphenyl)sulfanium has a molecular weight of 924.17 g/mol, XLogP of 15.69, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tricyclohexyl-2-(1,1,2,2,3,3-hexafluoro-3-hydroxysulfanylpropyl)sulfanyloxybenzene;tris(3-methoxyphenyl)sulfanium is sourced from PubChem (CID 144560835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).