benzenethiol;trifluoromethanesulfonate

C7H6F3O3S2- — CID 23284292

IUPACbenzenethiol;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.Sc1ccccc1
InChIInChI=1S/C6H6S.CHF3O3S/c7-6-4-2-1-3-5-6;2-1(3,4)8(5,6)7/h1-5,7H;(H,5,6,7)/p-1
InChIKeyXWEVKPKISJJUAH-UHFFFAOYSA-M
MW259.25 g/mol
LogP2.03
Rot. Bonds

About benzenethiol;trifluoromethanesulfonate

benzenethiol;trifluoromethanesulfonate (PubChem CID 23284292) has the molecular formula C7H6F3O3S2- and a molecular weight of 259.25 g/mol. Its IUPAC name is benzenethiol;trifluoromethanesulfonate.

Molecular Properties

Compound Namebenzenethiol;trifluoromethanesulfonate
PubChem CID23284292
Molecular FormulaC7H6F3O3S2-
Molecular Weight259.25 g/mol
Exact Mass258.97
IUPAC Namebenzenethiol;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.Sc1ccccc1
InChIInChI=1S/C6H6S.CHF3O3S/c7-6-4-2-1-3-5-6;2-1(3,4)8(5,6)7/h1-5,7H;(H,5,6,7)/p-1
InChIKeyXWEVKPKISJJUAH-UHFFFAOYSA-M
XLogP2.03
TPSA57.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

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CID 18458510
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anisole;azane;osmium(2+);bis(trifluoromethanesulfonate)
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ditert-butyl(phenyl)-λ3-iodane;trifluoromethanesulfonate
CID 22239513
trifluoromethanesulfonate;triphenyl(trifluoromethylsulfonyloxy)arsanium
CID 162786650
CID 158705201
CID 158705201
diethyl(phenyl)azanium;trifluoromethanesulfonate
CID 158269719
diphenyl-[4-(trifluoromethyl)phenyl]sulfanium;trifluoromethanesulfonate
CID 18759328
(4-hydroxyphenyl)-phenylsulfanium;trifluoromethanesulfonate
CID 158624567
phenyl(3,3,3-trifluoroprop-1-ynyl)iodanium;trifluoromethanesulfonate
CID 25186202
pentakis(trifluoromethanesulfonate);vanadium
CID 140617079
scandium(3+);bis(trifluoromethanesulfonate)
CID 135121751

Frequently Asked Questions

What is the IUPAC name of benzenethiol;trifluoromethanesulfonate?
The IUPAC name of benzenethiol;trifluoromethanesulfonate (CID 23284292) is benzenethiol;trifluoromethanesulfonate.
What is the SMILES notation for benzenethiol;trifluoromethanesulfonate?
The canonical SMILES for benzenethiol;trifluoromethanesulfonate is O=S(=O)([O-])C(F)(F)F.Sc1ccccc1.
What is the InChIKey of benzenethiol;trifluoromethanesulfonate?
The InChIKey is XWEVKPKISJJUAH-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6S.CHF3O3S/c7-6-4-2-1-3-5-6;2-1(3,4)8(5,6)7/h1-5,7H;(H,5,6,7)/p-1.
What are the key properties of benzenethiol;trifluoromethanesulfonate?
benzenethiol;trifluoromethanesulfonate has a molecular weight of 259.25 g/mol, XLogP of 2.03, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzenethiol;trifluoromethanesulfonate is sourced from PubChem (CID 23284292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).