[dimethyl(phenylsulfanyl)-λ4-sulfanyl] trifluoromethanesulfonate

C9H11F3O3S3 — CID 134897273

IUPAC[dimethyl(phenylsulfanyl)-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCS(C)(OS(=O)(=O)C(F)(F)F)Sc1ccccc1
InChIInChI=1S/C9H11F3O3S3/c1-17(2,15-18(13,14)9(10,11)12)16-8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKeyRLYMTXCPJXZAQH-UHFFFAOYSA-N
MW320.38 g/mol
LogP3.54
Rot. Bonds4

About [dimethyl(phenylsulfanyl)-λ4-sulfanyl] trifluoromethanesulfonate

[dimethyl(phenylsulfanyl)-λ4-sulfanyl] trifluoromethanesulfonate (PubChem CID 134897273) has the molecular formula C9H11F3O3S3 and a molecular weight of 320.38 g/mol. Its IUPAC name is [dimethyl(phenylsulfanyl)-λ4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[dimethyl(phenylsulfanyl)-λ4-sulfanyl] trifluoromethanesulfonate
PubChem CID134897273
Molecular FormulaC9H11F3O3S3
Molecular Weight320.38 g/mol
Exact Mass319.98
IUPAC Name[dimethyl(phenylsulfanyl)-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCS(C)(OS(=O)(=O)C(F)(F)F)Sc1ccccc1
InChIInChI=1S/C9H11F3O3S3/c1-17(2,15-18(13,14)9(10,11)12)16-8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKeyRLYMTXCPJXZAQH-UHFFFAOYSA-N
XLogP3.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[dimethyl(phenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 12977680
(triphenyl-λ4-sulfanyl) trifluoromethanesulfonate
CID 141079280
[diethyl(phenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 87831914
bis(trifluoromethylsulfonyl)methylsulfanylbenzene
CID 162538123
[dimethyl-[(4-phenylphenyl)methyl]-λ4-sulfanyl] trifluoromethanesulfonate
CID 176551410
[dimethyl(phenyl)silyl] trifluoromethanesulfonate
CID 13495210
(methyldisulfanyl)methane;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 23649989
ethane;(2-methylphenyl) trifluoromethanesulfonate
CID 91178585
[diphenyl(trimethylsilylmethyl)-lambda4-sulfanyl] trifluoromethanesulfonate
CID 14943478
[dimethyl-(3-methylthiophen-2-yl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 12025403
fluoro 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;phenylsulfanylbenzene
CID 174437836
[cyclopropyl(diphenyl)-lambda4-sulfanyl] trifluoromethanesulfonate
CID 14202578

Frequently Asked Questions

What is the IUPAC name of [dimethyl(phenylsulfanyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [dimethyl(phenylsulfanyl)-λ4-sulfanyl] trifluoromethanesulfonate (CID 134897273) is [dimethyl(phenylsulfanyl)-λ4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [dimethyl(phenylsulfanyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [dimethyl(phenylsulfanyl)-λ4-sulfanyl] trifluoromethanesulfonate is CS(C)(OS(=O)(=O)C(F)(F)F)Sc1ccccc1.
What is the InChIKey of [dimethyl(phenylsulfanyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is RLYMTXCPJXZAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O3S3/c1-17(2,15-18(13,14)9(10,11)12)16-8-6-4-3-5-7-8/h3-7H,1-2H3.
What are the key properties of [dimethyl(phenylsulfanyl)-λ4-sulfanyl] trifluoromethanesulfonate?
[dimethyl(phenylsulfanyl)-λ4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 320.38 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [dimethyl(phenylsulfanyl)-λ4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 134897273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).