(2-methylsulfanylphenyl) trifluoromethanesulfonate

C8H7F3O3S2 — CID 71444001

IUPAC(2-methylsulfanylphenyl) trifluoromethanesulfonate
SMILESCSc1ccccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H7F3O3S2/c1-15-7-5-3-2-4-6(7)14-16(12,13)8(9,10)11/h2-5H,1H3
InChIKeyWPYFFJBXYSSBLU-UHFFFAOYSA-N
MW272.27 g/mol
LogP2.64
Rot. Bonds3

About (2-methylsulfanylphenyl) trifluoromethanesulfonate

(2-methylsulfanylphenyl) trifluoromethanesulfonate (PubChem CID 71444001) has the molecular formula C8H7F3O3S2 and a molecular weight of 272.27 g/mol. Its IUPAC name is (2-methylsulfanylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-methylsulfanylphenyl) trifluoromethanesulfonate
PubChem CID71444001
Molecular FormulaC8H7F3O3S2
Molecular Weight272.27 g/mol
Exact Mass271.98
IUPAC Name(2-methylsulfanylphenyl) trifluoromethanesulfonate
SMILESCSc1ccccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H7F3O3S2/c1-15-7-5-3-2-4-6(7)14-16(12,13)8(9,10)11/h2-5H,1H3
InChIKeyWPYFFJBXYSSBLU-UHFFFAOYSA-N
XLogP2.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-butylsulfanylphenyl) trifluoromethanesulfonate
CID 162535472
ethane;(2-methylphenyl) trifluoromethanesulfonate
CID 91178585
[3,7-bis(methylsulfanyl)-6-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate
CID 71486364
(3-fluoro-2-propan-2-ylphenyl) trifluoromethanesulfonate
CID 129139463
(2-trimethylsilylphenyl) trifluoromethanesulfonate;dihydrofluoride
CID 158690774
(2-hydroxyselanylphenyl) trifluoromethanesulfonate
CID 101376046
(2-propanoylphenyl) trifluoromethanesulfonate
CID 11448916
cesium;hydride;(2-trimethylsilylphenyl) trifluoromethanesulfonate
CID 174845505
(2,3-dimethoxyphenyl) trifluoromethanesulfonate
CID 22096593
[2-(iodomethyl)phenyl] trifluoromethanesulfonate
CID 89393110
(3-methoxy-2-phenylphenyl) trifluoromethanesulfonate
CID 145126504
[2-[dimethyl(phenyl)silyl]phenyl] trifluoromethanesulfonate
CID 135020579

Frequently Asked Questions

What is the IUPAC name of (2-methylsulfanylphenyl) trifluoromethanesulfonate?
The IUPAC name of (2-methylsulfanylphenyl) trifluoromethanesulfonate (CID 71444001) is (2-methylsulfanylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (2-methylsulfanylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (2-methylsulfanylphenyl) trifluoromethanesulfonate is CSc1ccccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (2-methylsulfanylphenyl) trifluoromethanesulfonate?
The InChIKey is WPYFFJBXYSSBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3O3S2/c1-15-7-5-3-2-4-6(7)14-16(12,13)8(9,10)11/h2-5H,1H3.
What are the key properties of (2-methylsulfanylphenyl) trifluoromethanesulfonate?
(2-methylsulfanylphenyl) trifluoromethanesulfonate has a molecular weight of 272.27 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfanylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 71444001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).