[1-(4-methylphenyl)thian-1-yl] trifluoromethanesulfonate

C13H17F3O3S2 — CID 140529934

IUPAC[1-(4-methylphenyl)thian-1-yl] trifluoromethanesulfonate
SMILESCc1ccc(S2(OS(=O)(=O)C(F)(F)F)CCCCC2)cc1
InChIInChI=1S/C13H17F3O3S2/c1-11-5-7-12(8-6-11)20(9-3-2-4-10-20)19-21(17,18)13(14,15)16/h5-8H,2-4,9-10H2,1H3
InChIKeyRCIQBZRQHXVFQB-UHFFFAOYSA-N
MW342.40 g/mol
LogP4.12
Rot. Bonds3

About [1-(4-methylphenyl)thian-1-yl] trifluoromethanesulfonate

[1-(4-methylphenyl)thian-1-yl] trifluoromethanesulfonate (PubChem CID 140529934) has the molecular formula C13H17F3O3S2 and a molecular weight of 342.40 g/mol. Its IUPAC name is [1-(4-methylphenyl)thian-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-(4-methylphenyl)thian-1-yl] trifluoromethanesulfonate
PubChem CID140529934
Molecular FormulaC13H17F3O3S2
Molecular Weight342.40 g/mol
Exact Mass342.06
IUPAC Name[1-(4-methylphenyl)thian-1-yl] trifluoromethanesulfonate
SMILESCc1ccc(S2(OS(=O)(=O)C(F)(F)F)CCCCC2)cc1
InChIInChI=1S/C13H17F3O3S2/c1-11-5-7-12(8-6-11)20(9-3-2-4-10-20)19-21(17,18)13(14,15)16/h5-8H,2-4,9-10H2,1H3
InChIKeyRCIQBZRQHXVFQB-UHFFFAOYSA-N
XLogP4.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-methylphenyl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 139931299
(4-methylphenyl) trifluoromethanesulfonate;thiolane
CID 162622940
2-(4-methylphenyl)propan-2-yl trifluoromethanesulfonate
CID 101386721
(4-methylphenyl)sulfanyl trifluoromethanesulfonate
CID 12963236
[1-(3,3-dimethyl-2-oxobutyl)thiolan-1-yl] 4-methylbenzenesulfonate
CID 12067465
[1-[2-(2-methylphenyl)-2-phenylethenyl]thiolan-1-yl] trifluoromethanesulfonate
CID 176903513
[3-(4-methylphenyl)-4-(trimethylsilylmethyl)-1,4-oxathian-4-yl] trifluoromethanesulfonate
CID 134926042
[(1R)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl] trifluoromethanesulfonate
CID 159832326
(1-ethenylthiolan-1-yl) trifluoromethanesulfonate
CID 176892846
[2-cyclobutyl-6-methyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 140581941
bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)
CID 23230882
(1-naphthalen-2-ylthiolan-1-yl) 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 87760910

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)thian-1-yl] trifluoromethanesulfonate?
The IUPAC name of [1-(4-methylphenyl)thian-1-yl] trifluoromethanesulfonate (CID 140529934) is [1-(4-methylphenyl)thian-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-(4-methylphenyl)thian-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-(4-methylphenyl)thian-1-yl] trifluoromethanesulfonate is Cc1ccc(S2(OS(=O)(=O)C(F)(F)F)CCCCC2)cc1.
What is the InChIKey of [1-(4-methylphenyl)thian-1-yl] trifluoromethanesulfonate?
The InChIKey is RCIQBZRQHXVFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O3S2/c1-11-5-7-12(8-6-11)20(9-3-2-4-10-20)19-21(17,18)13(14,15)16/h5-8H,2-4,9-10H2,1H3.
What are the key properties of [1-(4-methylphenyl)thian-1-yl] trifluoromethanesulfonate?
[1-(4-methylphenyl)thian-1-yl] trifluoromethanesulfonate has a molecular weight of 342.40 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)thian-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 140529934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).