(6,6,6-trifluoro-1-phenylhex-4-yn-3-yl) 4-methylbenzenesulfonate

C19H17F3O3S — CID 162535874

IUPAC(6,6,6-trifluoro-1-phenylhex-4-yn-3-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C#CC(F)(F)F)CCc2ccccc2)cc1
InChIInChI=1S/C19H17F3O3S/c1-15-7-11-18(12-8-15)26(23,24)25-17(13-14-19(20,21)22)10-9-16-5-3-2-4-6-16/h2-8,11-12,17H,9-10H2,1H3
InChIKeyCAGFIVSVHYGWHY-UHFFFAOYSA-N
MW382.40 g/mol
LogP4.27
Rot. Bonds6

About (6,6,6-trifluoro-1-phenylhex-4-yn-3-yl) 4-methylbenzenesulfonate

(6,6,6-trifluoro-1-phenylhex-4-yn-3-yl) 4-methylbenzenesulfonate (PubChem CID 162535874) has the molecular formula C19H17F3O3S and a molecular weight of 382.40 g/mol. Its IUPAC name is (6,6,6-trifluoro-1-phenylhex-4-yn-3-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(6,6,6-trifluoro-1-phenylhex-4-yn-3-yl) 4-methylbenzenesulfonate
PubChem CID162535874
Molecular FormulaC19H17F3O3S
Molecular Weight382.40 g/mol
Exact Mass382.09
IUPAC Name(6,6,6-trifluoro-1-phenylhex-4-yn-3-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C#CC(F)(F)F)CCc2ccccc2)cc1
InChIInChI=1S/C19H17F3O3S/c1-15-7-11-18(12-8-15)26(23,24)25-17(13-14-19(20,21)22)10-9-16-5-3-2-4-6-16/h2-8,11-12,17H,9-10H2,1H3
InChIKeyCAGFIVSVHYGWHY-UHFFFAOYSA-N
XLogP4.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-phenylhex-4-yn-3-yl 4-methylbenzenesulfonate
CID 138982909
(1-oxo-4-phenylbutan-2-yl) 4-methylbenzenesulfonate
CID 11782120
(1,1-dichloro-4-phenylbutan-2-yl) 4-methylbenzenesulfonate
CID 134875264
1-phenylnonan-3-yl 4-methylbenzenesulfonate
CID 102579400
(1-amino-2-phenylethyl) 4-methylbenzenesulfonate
CID 56977431
(3-methylidene-1-phenyloctan-4-yl) 4-methylbenzenesulfonate
CID 59861636
[(2S)-2-hydroxy-4-phenylbutyl] 4-methylbenzenesulfonate;(2S)-4-phenylbutane-1,2-diol
CID 159018865
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
[(2R)-4-phenyl-2-triethylsilyloxybutyl] 4-methylbenzenesulfonate
CID 87332090
[5-(1,3-dioxoisoindol-2-yl)-1,1,1-trifluoropentan-2-yl] 4-methylbenzenesulfonate
CID 594757
2-(2-phenylethoxy)ethyl 4-methylbenzenesulfonate
CID 86626720
[(2R)-1-phenyloctan-2-yl] 4-methylbenzenesulfonate
CID 102412656

Frequently Asked Questions

What is the IUPAC name of (6,6,6-trifluoro-1-phenylhex-4-yn-3-yl) 4-methylbenzenesulfonate?
The IUPAC name of (6,6,6-trifluoro-1-phenylhex-4-yn-3-yl) 4-methylbenzenesulfonate (CID 162535874) is (6,6,6-trifluoro-1-phenylhex-4-yn-3-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (6,6,6-trifluoro-1-phenylhex-4-yn-3-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (6,6,6-trifluoro-1-phenylhex-4-yn-3-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(C#CC(F)(F)F)CCc2ccccc2)cc1.
What is the InChIKey of (6,6,6-trifluoro-1-phenylhex-4-yn-3-yl) 4-methylbenzenesulfonate?
The InChIKey is CAGFIVSVHYGWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3O3S/c1-15-7-11-18(12-8-15)26(23,24)25-17(13-14-19(20,21)22)10-9-16-5-3-2-4-6-16/h2-8,11-12,17H,9-10H2,1H3.
What are the key properties of (6,6,6-trifluoro-1-phenylhex-4-yn-3-yl) 4-methylbenzenesulfonate?
(6,6,6-trifluoro-1-phenylhex-4-yn-3-yl) 4-methylbenzenesulfonate has a molecular weight of 382.40 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6,6-trifluoro-1-phenylhex-4-yn-3-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 162535874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).