1-(4-methylsulfonylphenyl)ethenyl trifluoromethanesulfonate

C10H9F3O5S2 — CID 162411555

IUPAC1-(4-methylsulfonylphenyl)ethenyl trifluoromethanesulfonate
SMILESC=C(OS(=O)(=O)C(F)(F)F)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C10H9F3O5S2/c1-7(18-20(16,17)10(11,12)13)8-3-5-9(6-4-8)19(2,14)15/h3-6H,1H2,2H3
InChIKeyXGFOZTIYXQWIAV-UHFFFAOYSA-N
MW330.31 g/mol
LogP1.93
Rot. Bonds4

About 1-(4-methylsulfonylphenyl)ethenyl trifluoromethanesulfonate

1-(4-methylsulfonylphenyl)ethenyl trifluoromethanesulfonate (PubChem CID 162411555) has the molecular formula C10H9F3O5S2 and a molecular weight of 330.31 g/mol. Its IUPAC name is 1-(4-methylsulfonylphenyl)ethenyl trifluoromethanesulfonate.

Molecular Properties

Compound Name1-(4-methylsulfonylphenyl)ethenyl trifluoromethanesulfonate
PubChem CID162411555
Molecular FormulaC10H9F3O5S2
Molecular Weight330.31 g/mol
Exact Mass329.98
IUPAC Name1-(4-methylsulfonylphenyl)ethenyl trifluoromethanesulfonate
SMILESC=C(OS(=O)(=O)C(F)(F)F)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C10H9F3O5S2/c1-7(18-20(16,17)10(11,12)13)8-3-5-9(6-4-8)19(2,14)15/h3-6H,1H2,2H3
InChIKeyXGFOZTIYXQWIAV-UHFFFAOYSA-N
XLogP1.93
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromophenyl)ethenyl trifluoromethanesulfonate
CID 86061889
1-quinolin-6-ylethenyl trifluoromethanesulfonate
CID 86683105
1-(1,1-difluoroethyl)-4-methylsulfonylbenzene
CID 116841572
4-methylsulfonylbenzoic acid;1H-pyrrole
CID 175552248
2-methyl-3-(4-methylsulfonylphenyl)but-2-enoic acid
CID 79729720
N-(1-hydroperoxyethenyl)-N-methyl-4-methylsulfonylbenzamide
CID 59702786
3,3,3-trifluoro-2-(4-methylsulfonylphenyl)propanoic acid
CID 122174175
bis((4-methylsulfonylphenyl)-diphenylsulfanium);bis(trifluoromethanesulfonate)
CID 158271504
4-methylsulfonylbenzamide;hydrochloride
CID 71184405
methyl 2-(4-methylsulfonylphenyl)-2-oxoacetate
CID 116919137
3-(4-methylsulfonylphenyl)-3-oxopropanoic acid
CID 116917988
N,N-dimethyl-4-[5-methyl-4-(4-methylsulfonylphenyl)-1,2-oxazol-3-yl]aniline;methyl trifluoromethanesulfonate
CID 91194910

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylphenyl)ethenyl trifluoromethanesulfonate?
The IUPAC name of 1-(4-methylsulfonylphenyl)ethenyl trifluoromethanesulfonate (CID 162411555) is 1-(4-methylsulfonylphenyl)ethenyl trifluoromethanesulfonate.
What is the SMILES notation for 1-(4-methylsulfonylphenyl)ethenyl trifluoromethanesulfonate?
The canonical SMILES for 1-(4-methylsulfonylphenyl)ethenyl trifluoromethanesulfonate is C=C(OS(=O)(=O)C(F)(F)F)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-(4-methylsulfonylphenyl)ethenyl trifluoromethanesulfonate?
The InChIKey is XGFOZTIYXQWIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O5S2/c1-7(18-20(16,17)10(11,12)13)8-3-5-9(6-4-8)19(2,14)15/h3-6H,1H2,2H3.
What are the key properties of 1-(4-methylsulfonylphenyl)ethenyl trifluoromethanesulfonate?
1-(4-methylsulfonylphenyl)ethenyl trifluoromethanesulfonate has a molecular weight of 330.31 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylphenyl)ethenyl trifluoromethanesulfonate is sourced from PubChem (CID 162411555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).