trifluoromethanesulfonate;5-(trifluoromethyl)thianthren-5-ium

C14H8F6O3S3 — CID 155928342

IUPACtrifluoromethanesulfonate;5-(trifluoromethyl)thianthren-5-ium
SMILESFC(F)(F)[S+]1c2ccccc2Sc2ccccc21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H8F3S2.CHF3O3S/c14-13(15,16)18-11-7-3-1-5-9(11)17-10-6-2-4-8-12(10)18;2-1(3,4)8(5,6)7/h1-8H;(H,5,6,7)/q+1;/p-1
InChIKeyNBRWDTIWUGMKSC-UHFFFAOYSA-M
MW434.40 g/mol
LogP4.76
Rot. Bonds

About trifluoromethanesulfonate;5-(trifluoromethyl)thianthren-5-ium

trifluoromethanesulfonate;5-(trifluoromethyl)thianthren-5-ium (PubChem CID 155928342) has the molecular formula C14H8F6O3S3 and a molecular weight of 434.40 g/mol. Its IUPAC name is trifluoromethanesulfonate;5-(trifluoromethyl)thianthren-5-ium.

Molecular Properties

Compound Nametrifluoromethanesulfonate;5-(trifluoromethyl)thianthren-5-ium
PubChem CID155928342
Molecular FormulaC14H8F6O3S3
Molecular Weight434.40 g/mol
Exact Mass433.95
IUPAC Nametrifluoromethanesulfonate;5-(trifluoromethyl)thianthren-5-ium
SMILESFC(F)(F)[S+]1c2ccccc2Sc2ccccc21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H8F3S2.CHF3O3S/c14-13(15,16)18-11-7-3-1-5-9(11)17-10-6-2-4-8-12(10)18;2-1(3,4)8(5,6)7/h1-8H;(H,5,6,7)/q+1;/p-1
InChIKeyNBRWDTIWUGMKSC-UHFFFAOYSA-M
XLogP4.76
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.40
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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;5-(trifluoromethyl)thianthren-5-ium?
The IUPAC name of trifluoromethanesulfonate;5-(trifluoromethyl)thianthren-5-ium (CID 155928342) is trifluoromethanesulfonate;5-(trifluoromethyl)thianthren-5-ium.
What is the SMILES notation for trifluoromethanesulfonate;5-(trifluoromethyl)thianthren-5-ium?
The canonical SMILES for trifluoromethanesulfonate;5-(trifluoromethyl)thianthren-5-ium is FC(F)(F)[S+]1c2ccccc2Sc2ccccc21.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of trifluoromethanesulfonate;5-(trifluoromethyl)thianthren-5-ium?
The InChIKey is NBRWDTIWUGMKSC-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H8F3S2.CHF3O3S/c14-13(15,16)18-11-7-3-1-5-9(11)17-10-6-2-4-8-12(10)18;2-1(3,4)8(5,6)7/h1-8H;(H,5,6,7)/q+1;/p-1.
What are the key properties of trifluoromethanesulfonate;5-(trifluoromethyl)thianthren-5-ium?
trifluoromethanesulfonate;5-(trifluoromethyl)thianthren-5-ium has a molecular weight of 434.40 g/mol, XLogP of 4.76, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethanesulfonate;5-(trifluoromethyl)thianthren-5-ium is sourced from PubChem (CID 155928342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).