trifluoromethanesulfonate;tris[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium

C31H39F3O6S2 — CID 11814213

IUPACtrifluoromethanesulfonate;tris[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium
SMILESCC(C)(C)Oc1ccc([S+](c2ccc(OC(C)(C)C)cc2)c2ccc(OC(C)(C)C)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C30H39O3S.CHF3O3S/c1-28(2,3)31-22-10-16-25(17-11-22)34(26-18-12-23(13-19-26)32-29(4,5)6)27-20-14-24(15-21-27)33-30(7,8)9;2-1(3,4)8(5,6)7/h10-21H,1-9H3;(H,5,6,7)/q+1;/p-1
InChIKeyTUODWSVQODNTSU-UHFFFAOYSA-M
MW628.78 g/mol
LogP8.37
Rot. Bonds6

About trifluoromethanesulfonate;tris[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium

trifluoromethanesulfonate;tris[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium (PubChem CID 11814213) has the molecular formula C31H39F3O6S2 and a molecular weight of 628.78 g/mol. Its IUPAC name is trifluoromethanesulfonate;tris[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium.

Molecular Properties

Compound Nametrifluoromethanesulfonate;tris[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium
PubChem CID11814213
Molecular FormulaC31H39F3O6S2
Molecular Weight628.78 g/mol
Exact Mass628.21
IUPAC Nametrifluoromethanesulfonate;tris[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium
SMILESCC(C)(C)Oc1ccc([S+](c2ccc(OC(C)(C)C)cc2)c2ccc(OC(C)(C)C)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C30H39O3S.CHF3O3S/c1-28(2,3)31-22-10-16-25(17-11-22)34(26-18-12-23(13-19-26)32-29(4,5)6)27-20-14-24(15-21-27)33-30(7,8)9;2-1(3,4)8(5,6)7/h10-21H,1-9H3;(H,5,6,7)/q+1;/p-1
InChIKeyTUODWSVQODNTSU-UHFFFAOYSA-M
XLogP8.37
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.78
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 trifluoromethanesulfonate;tris[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium?
The IUPAC name of trifluoromethanesulfonate;tris[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium (CID 11814213) is trifluoromethanesulfonate;tris[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium.
What is the SMILES notation for trifluoromethanesulfonate;tris[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium?
The canonical SMILES for trifluoromethanesulfonate;tris[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium is CC(C)(C)Oc1ccc([S+](c2ccc(OC(C)(C)C)cc2)c2ccc(OC(C)(C)C)cc2)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of trifluoromethanesulfonate;tris[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium?
The InChIKey is TUODWSVQODNTSU-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H39O3S.CHF3O3S/c1-28(2,3)31-22-10-16-25(17-11-22)34(26-18-12-23(13-19-26)32-29(4,5)6)27-20-14-24(15-21-27)33-30(7,8)9;2-1(3,4)8(5,6)7/h10-21H,1-9H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of trifluoromethanesulfonate;tris[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium?
trifluoromethanesulfonate;tris[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium has a molecular weight of 628.78 g/mol, XLogP of 8.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethanesulfonate;tris[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium is sourced from PubChem (CID 11814213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).