(3-ethynylphenyl) trifluoromethanesulfonate

C9H5F3O3S — CID 101373123

IUPAC(3-ethynylphenyl) trifluoromethanesulfonate
SMILESC#Cc1cccc(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C9H5F3O3S/c1-2-7-4-3-5-8(6-7)15-16(13,14)9(10,11)12/h1,3-6H
InChIKeyJQXMTENZZFCRGP-UHFFFAOYSA-N
MW250.20 g/mol
LogP1.90
Rot. Bonds2

About (3-ethynylphenyl) trifluoromethanesulfonate

(3-ethynylphenyl) trifluoromethanesulfonate (PubChem CID 101373123) has the molecular formula C9H5F3O3S and a molecular weight of 250.20 g/mol. Its IUPAC name is (3-ethynylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-ethynylphenyl) trifluoromethanesulfonate
PubChem CID101373123
Molecular FormulaC9H5F3O3S
Molecular Weight250.20 g/mol
Exact Mass249.99
IUPAC Name(3-ethynylphenyl) trifluoromethanesulfonate
SMILESC#Cc1cccc(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C9H5F3O3S/c1-2-7-4-3-5-8(6-7)15-16(13,14)9(10,11)12/h1,3-6H
InChIKeyJQXMTENZZFCRGP-UHFFFAOYSA-N
XLogP1.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.20
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-tert-butylphenyl) trifluoromethanesulfonate
CID 22261847
(6-ethynyl-3H-inden-1-yl) trifluoromethanesulfonate
CID 22888534
[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 11761662
[3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 19421193
2-(3-ethynylphenoxy)benzene-1,3-dicarbonyl chloride
CID 88660906
1-ethynyl-3-[4-[4-[4-[4-[4-[3-[4-[4-(4-ethynylphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]benzene
CID 20521209
(3-ethynylphenyl) N-tert-butylcarbamate
CID 174589897
N-(3-ethynylphenyl)-3-(trifluoromethoxy)benzenesulfonamide
CID 31783498
[3-(4-aminobutyl)phenyl] trifluoromethanesulfonate
CID 89209477
(3-ethynylphenyl) (E)-2-(2,4-dimethylphenyl)ethenesulfonate
CID 162406641
4-(trifluoromethylsulfonyloxy)phthalic acid
CID 87855598
[6-[3-(4-cyanophenyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate
CID 88994765

Frequently Asked Questions

What is the IUPAC name of (3-ethynylphenyl) trifluoromethanesulfonate?
The IUPAC name of (3-ethynylphenyl) trifluoromethanesulfonate (CID 101373123) is (3-ethynylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (3-ethynylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (3-ethynylphenyl) trifluoromethanesulfonate is C#Cc1cccc(OS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of (3-ethynylphenyl) trifluoromethanesulfonate?
The InChIKey is JQXMTENZZFCRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3O3S/c1-2-7-4-3-5-8(6-7)15-16(13,14)9(10,11)12/h1,3-6H.
What are the key properties of (3-ethynylphenyl) trifluoromethanesulfonate?
(3-ethynylphenyl) trifluoromethanesulfonate has a molecular weight of 250.20 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethynylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 101373123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).