trifluoromethanesulfonate;tris(4-butylsulfanylphenyl)sulfanium

C31H39F3O3S5 — CID 21097673

IUPACtrifluoromethanesulfonate;tris(4-butylsulfanylphenyl)sulfanium
SMILESCCCCSc1ccc([S+](c2ccc(SCCCC)cc2)c2ccc(SCCCC)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C30H39S4.CHF3O3S/c1-4-7-22-31-25-10-16-28(17-11-25)34(29-18-12-26(13-19-29)32-23-8-5-2)30-20-14-27(15-21-30)33-24-9-6-3;2-1(3,4)8(5,6)7/h10-21H,4-9,22-24H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyQEEBNCCQOKJUBG-UHFFFAOYSA-M
MW676.98 g/mol
LogP10.51
Rot. Bonds15

About trifluoromethanesulfonate;tris(4-butylsulfanylphenyl)sulfanium

trifluoromethanesulfonate;tris(4-butylsulfanylphenyl)sulfanium (PubChem CID 21097673) has the molecular formula C31H39F3O3S5 and a molecular weight of 676.98 g/mol. Its IUPAC name is trifluoromethanesulfonate;tris(4-butylsulfanylphenyl)sulfanium.

Molecular Properties

Compound Nametrifluoromethanesulfonate;tris(4-butylsulfanylphenyl)sulfanium
PubChem CID21097673
Molecular FormulaC31H39F3O3S5
Molecular Weight676.98 g/mol
Exact Mass676.15
IUPAC Nametrifluoromethanesulfonate;tris(4-butylsulfanylphenyl)sulfanium
SMILESCCCCSc1ccc([S+](c2ccc(SCCCC)cc2)c2ccc(SCCCC)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C30H39S4.CHF3O3S/c1-4-7-22-31-25-10-16-28(17-11-25)34(29-18-12-26(13-19-29)32-23-8-5-2)30-20-14-27(15-21-30)33-24-9-6-3;2-1(3,4)8(5,6)7/h10-21H,4-9,22-24H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyQEEBNCCQOKJUBG-UHFFFAOYSA-M
XLogP10.51
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.98
LogP ≤ 510.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 trifluoromethanesulfonate;tris(4-butylsulfanylphenyl)sulfanium?
The IUPAC name of trifluoromethanesulfonate;tris(4-butylsulfanylphenyl)sulfanium (CID 21097673) is trifluoromethanesulfonate;tris(4-butylsulfanylphenyl)sulfanium.
What is the SMILES notation for trifluoromethanesulfonate;tris(4-butylsulfanylphenyl)sulfanium?
The canonical SMILES for trifluoromethanesulfonate;tris(4-butylsulfanylphenyl)sulfanium is CCCCSc1ccc([S+](c2ccc(SCCCC)cc2)c2ccc(SCCCC)cc2)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of trifluoromethanesulfonate;tris(4-butylsulfanylphenyl)sulfanium?
The InChIKey is QEEBNCCQOKJUBG-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H39S4.CHF3O3S/c1-4-7-22-31-25-10-16-28(17-11-25)34(29-18-12-26(13-19-29)32-23-8-5-2)30-20-14-27(15-21-30)33-24-9-6-3;2-1(3,4)8(5,6)7/h10-21H,4-9,22-24H2,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of trifluoromethanesulfonate;tris(4-butylsulfanylphenyl)sulfanium?
trifluoromethanesulfonate;tris(4-butylsulfanylphenyl)sulfanium has a molecular weight of 676.98 g/mol, XLogP of 10.51, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethanesulfonate;tris(4-butylsulfanylphenyl)sulfanium is sourced from PubChem (CID 21097673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).