1-(trifluoromethylsulfanyl)ethyl 4-methylbenzenesulfonate

C10H11F3O3S2 — CID 87666651

IUPAC1-(trifluoromethylsulfanyl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C)SC(F)(F)F)cc1
InChIInChI=1S/C10H11F3O3S2/c1-7-3-5-9(6-4-7)18(14,15)16-8(2)17-10(11,12)13/h3-6,8H,1-2H3
InChIKeyJGNWONUCMWZNAS-UHFFFAOYSA-N
MW300.32 g/mol
LogP3.30
Rot. Bonds4

About 1-(trifluoromethylsulfanyl)ethyl 4-methylbenzenesulfonate

1-(trifluoromethylsulfanyl)ethyl 4-methylbenzenesulfonate (PubChem CID 87666651) has the molecular formula C10H11F3O3S2 and a molecular weight of 300.32 g/mol. Its IUPAC name is 1-(trifluoromethylsulfanyl)ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-(trifluoromethylsulfanyl)ethyl 4-methylbenzenesulfonate
PubChem CID87666651
Molecular FormulaC10H11F3O3S2
Molecular Weight300.32 g/mol
Exact Mass300.01
IUPAC Name1-(trifluoromethylsulfanyl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C)SC(F)(F)F)cc1
InChIInChI=1S/C10H11F3O3S2/c1-7-3-5-9(6-4-7)18(14,15)16-8(2)17-10(11,12)13/h3-6,8H,1-2H3
InChIKeyJGNWONUCMWZNAS-UHFFFAOYSA-N
XLogP3.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
[(2R)-3-fluoro-3-methylbutan-2-yl] 4-methylbenzenesulfonate
CID 134895663
[(4R,5R)-5-(trifluoromethylsulfanyl)octan-4-yl] 4-methylbenzenesulfonate
CID 102296492
[(4S,5R)-5-(trifluoromethylsulfanyl)octan-4-yl] 4-methylbenzenesulfonate
CID 102296493
[(2S)-4-methylpentan-2-yl] 4-methylbenzenesulfonate
CID 126764418
(2-deuterio-3-methylbutan-2-yl) 4-methylbenzenesulfonate
CID 10444469
4-methylpentan-2-yl 4-methylbenzenesulfonate
CID 11021507
[(2R,3S)-3-(4-methylphenyl)butan-2-yl] 4-methylbenzenesulfonate
CID 102065222
1,1,1,2,3,3-hexafluoropropan-2-yl 4-methylbenzenesulfonate
CID 53406027
3,3,3-trifluoro-2-(4-methylphenyl)sulfonyloxypropane-1-sulfonic acid
CID 129061748
[(2S)-1-[(2S)-2-(4-methylphenyl)sulfonyloxypropoxy]propan-2-yl] 4-methylbenzenesulfonate
CID 100969078
3-oxobutan-2-yl 4-methylbenzenesulfonate
CID 11139291

Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethylsulfanyl)ethyl 4-methylbenzenesulfonate?
The IUPAC name of 1-(trifluoromethylsulfanyl)ethyl 4-methylbenzenesulfonate (CID 87666651) is 1-(trifluoromethylsulfanyl)ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 1-(trifluoromethylsulfanyl)ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 1-(trifluoromethylsulfanyl)ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(C)SC(F)(F)F)cc1.
What is the InChIKey of 1-(trifluoromethylsulfanyl)ethyl 4-methylbenzenesulfonate?
The InChIKey is JGNWONUCMWZNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3O3S2/c1-7-3-5-9(6-4-7)18(14,15)16-8(2)17-10(11,12)13/h3-6,8H,1-2H3.
What are the key properties of 1-(trifluoromethylsulfanyl)ethyl 4-methylbenzenesulfonate?
1-(trifluoromethylsulfanyl)ethyl 4-methylbenzenesulfonate has a molecular weight of 300.32 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethylsulfanyl)ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 87666651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).