tricyclohexylsulfanium;trifluoromethanesulfonate

C19H33F3O3S2 — CID 160975937

IUPACtricyclohexylsulfanium;trifluoromethanesulfonate
SMILESC1CCC([S+](C2CCCCC2)C2CCCCC2)CC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C18H33S.CHF3O3S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2-1(3,4)8(5,6)7/h16-18H,1-15H2;(H,5,6,7)/q+1;/p-1
InChIKeySYWCMDLAONHDPI-UHFFFAOYSA-M
MW430.60 g/mol
LogP5.65
Rot. Bonds3

About tricyclohexylsulfanium;trifluoromethanesulfonate

tricyclohexylsulfanium;trifluoromethanesulfonate (PubChem CID 160975937) has the molecular formula C19H33F3O3S2 and a molecular weight of 430.60 g/mol. Its IUPAC name is tricyclohexylsulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Nametricyclohexylsulfanium;trifluoromethanesulfonate
PubChem CID160975937
Molecular FormulaC19H33F3O3S2
Molecular Weight430.60 g/mol
Exact Mass430.18
IUPAC Nametricyclohexylsulfanium;trifluoromethanesulfonate
SMILESC1CCC([S+](C2CCCCC2)C2CCCCC2)CC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C18H33S.CHF3O3S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2-1(3,4)8(5,6)7/h16-18H,1-15H2;(H,5,6,7)/q+1;/p-1
InChIKeySYWCMDLAONHDPI-UHFFFAOYSA-M
XLogP5.65
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.60
LogP ≤ 55.65
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tricyclohexylsulfanium;trifluoromethanesulfonate?
The IUPAC name of tricyclohexylsulfanium;trifluoromethanesulfonate (CID 160975937) is tricyclohexylsulfanium;trifluoromethanesulfonate.
What is the SMILES notation for tricyclohexylsulfanium;trifluoromethanesulfonate?
The canonical SMILES for tricyclohexylsulfanium;trifluoromethanesulfonate is C1CCC([S+](C2CCCCC2)C2CCCCC2)CC1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of tricyclohexylsulfanium;trifluoromethanesulfonate?
The InChIKey is SYWCMDLAONHDPI-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H33S.CHF3O3S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2-1(3,4)8(5,6)7/h16-18H,1-15H2;(H,5,6,7)/q+1;/p-1.
What are the key properties of tricyclohexylsulfanium;trifluoromethanesulfonate?
tricyclohexylsulfanium;trifluoromethanesulfonate has a molecular weight of 430.60 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tricyclohexylsulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 160975937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).