trifluoromethanesulfonate;trifluoromethyl-bis(2,4,6-trimethylphenyl)sulfanium

C20H22F6O3S2 — CID 135397170

IUPACtrifluoromethanesulfonate;trifluoromethyl-bis(2,4,6-trimethylphenyl)sulfanium
SMILESCc1cc(C)c([S+](c2c(C)cc(C)cc2C)C(F)(F)F)c(C)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C19H22F3S.CHF3O3S/c1-11-7-13(3)17(14(4)8-11)23(19(20,21)22)18-15(5)9-12(2)10-16(18)6;2-1(3,4)8(5,6)7/h7-10H,1-6H3;(H,5,6,7)/q+1;/p-1
InChIKeyHAYTWACXJNSBRL-UHFFFAOYSA-M
MW488.52 g/mol
LogP6.14
Rot. Bonds2

About trifluoromethanesulfonate;trifluoromethyl-bis(2,4,6-trimethylphenyl)sulfanium

trifluoromethanesulfonate;trifluoromethyl-bis(2,4,6-trimethylphenyl)sulfanium (PubChem CID 135397170) has the molecular formula C20H22F6O3S2 and a molecular weight of 488.52 g/mol. Its IUPAC name is trifluoromethanesulfonate;trifluoromethyl-bis(2,4,6-trimethylphenyl)sulfanium.

Molecular Properties

Compound Nametrifluoromethanesulfonate;trifluoromethyl-bis(2,4,6-trimethylphenyl)sulfanium
PubChem CID135397170
Molecular FormulaC20H22F6O3S2
Molecular Weight488.52 g/mol
Exact Mass488.09
IUPAC Nametrifluoromethanesulfonate;trifluoromethyl-bis(2,4,6-trimethylphenyl)sulfanium
SMILESCc1cc(C)c([S+](c2c(C)cc(C)cc2C)C(F)(F)F)c(C)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C19H22F3S.CHF3O3S/c1-11-7-13(3)17(14(4)8-11)23(19(20,21)22)18-15(5)9-12(2)10-16(18)6;2-1(3,4)8(5,6)7/h7-10H,1-6H3;(H,5,6,7)/q+1;/p-1
InChIKeyHAYTWACXJNSBRL-UHFFFAOYSA-M
XLogP6.14
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.52
LogP ≤ 56.14
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 trifluoromethanesulfonate;trifluoromethyl-bis(2,4,6-trimethylphenyl)sulfanium?
The IUPAC name of trifluoromethanesulfonate;trifluoromethyl-bis(2,4,6-trimethylphenyl)sulfanium (CID 135397170) is trifluoromethanesulfonate;trifluoromethyl-bis(2,4,6-trimethylphenyl)sulfanium.
What is the SMILES notation for trifluoromethanesulfonate;trifluoromethyl-bis(2,4,6-trimethylphenyl)sulfanium?
The canonical SMILES for trifluoromethanesulfonate;trifluoromethyl-bis(2,4,6-trimethylphenyl)sulfanium is Cc1cc(C)c([S+](c2c(C)cc(C)cc2C)C(F)(F)F)c(C)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of trifluoromethanesulfonate;trifluoromethyl-bis(2,4,6-trimethylphenyl)sulfanium?
The InChIKey is HAYTWACXJNSBRL-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H22F3S.CHF3O3S/c1-11-7-13(3)17(14(4)8-11)23(19(20,21)22)18-15(5)9-12(2)10-16(18)6;2-1(3,4)8(5,6)7/h7-10H,1-6H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of trifluoromethanesulfonate;trifluoromethyl-bis(2,4,6-trimethylphenyl)sulfanium?
trifluoromethanesulfonate;trifluoromethyl-bis(2,4,6-trimethylphenyl)sulfanium has a molecular weight of 488.52 g/mol, XLogP of 6.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethanesulfonate;trifluoromethyl-bis(2,4,6-trimethylphenyl)sulfanium is sourced from PubChem (CID 135397170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).