2-sulfanylxanthene-9-thione;trifluoromethanesulfonic acid

C14H9F3O4S3 — CID 173155605

IUPAC2-sulfanylxanthene-9-thione;trifluoromethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)F.S=c1c2ccccc2oc2ccc(S)cc12
InChIInChI=1S/C13H8OS2.CHF3O3S/c15-8-5-6-12-10(7-8)13(16)9-3-1-2-4-11(9)14-12;2-1(3,4)8(5,6)7/h1-7,15H;(H,5,6,7)
InChIKeyQGTIJXSOHQCGHZ-UHFFFAOYSA-N
MW394.42 g/mol
LogP5.00
Rot. Bonds

About 2-sulfanylxanthene-9-thione;trifluoromethanesulfonic acid

2-sulfanylxanthene-9-thione;trifluoromethanesulfonic acid (PubChem CID 173155605) has the molecular formula C14H9F3O4S3 and a molecular weight of 394.42 g/mol. Its IUPAC name is 2-sulfanylxanthene-9-thione;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name2-sulfanylxanthene-9-thione;trifluoromethanesulfonic acid
PubChem CID173155605
Molecular FormulaC14H9F3O4S3
Molecular Weight394.42 g/mol
Exact Mass393.96
IUPAC Name2-sulfanylxanthene-9-thione;trifluoromethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)F.S=c1c2ccccc2oc2ccc(S)cc12
InChIInChI=1S/C13H8OS2.CHF3O3S/c15-8-5-6-12-10(7-8)13(16)9-3-1-2-4-11(9)14-12;2-1(3,4)8(5,6)7/h1-7,15H;(H,5,6,7)
InChIKeyQGTIJXSOHQCGHZ-UHFFFAOYSA-N
XLogP5.00
TPSA67.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

trifluoromethanesulfonic acid;xanthen-9-one
CID 161488852
1-(9-sulfanylidenexanthen-2-yl)ethanone
CID 88754830
2-benzylxanthene-9-thione
CID 88726523
bis(4-methylphenyl)-(9-sulfanylidenexanthen-2-yl)sulfanium;4-methylbenzenesulfonate
CID 87537283
3-methylxanthene-9-thione
CID 57266652
2-dodecylxanthene-9-thione
CID 57217776
3-nitroxanthene-9-thione
CID 12998438
(9-oxoxanthen-2-yl)-diphenylsulfanium;trifluoromethanesulfonate
CID 23035018
2-hydroxyethyl 2-(9-sulfanylidenexanthen-2-yl)oxyacetate
CID 87217064
9-[8-(3-sulfanylcarbazol-9-yl)dibenzofuran-2-yl]carbazole-3-thiol
CID 59445003
N-dibenzofuran-2-yl-2,2,2-trifluoroacetamide
CID 5196274
N-hydroxydibenzofuran-2-sulfonamide
CID 90297905

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylxanthene-9-thione;trifluoromethanesulfonic acid?
The IUPAC name of 2-sulfanylxanthene-9-thione;trifluoromethanesulfonic acid (CID 173155605) is 2-sulfanylxanthene-9-thione;trifluoromethanesulfonic acid.
What is the SMILES notation for 2-sulfanylxanthene-9-thione;trifluoromethanesulfonic acid?
The canonical SMILES for 2-sulfanylxanthene-9-thione;trifluoromethanesulfonic acid is O=S(=O)(O)C(F)(F)F.S=c1c2ccccc2oc2ccc(S)cc12.
What is the InChIKey of 2-sulfanylxanthene-9-thione;trifluoromethanesulfonic acid?
The InChIKey is QGTIJXSOHQCGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8OS2.CHF3O3S/c15-8-5-6-12-10(7-8)13(16)9-3-1-2-4-11(9)14-12;2-1(3,4)8(5,6)7/h1-7,15H;(H,5,6,7).
What are the key properties of 2-sulfanylxanthene-9-thione;trifluoromethanesulfonic acid?
2-sulfanylxanthene-9-thione;trifluoromethanesulfonic acid has a molecular weight of 394.42 g/mol, XLogP of 5.00, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylxanthene-9-thione;trifluoromethanesulfonic acid is sourced from PubChem (CID 173155605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).