(2,4,6-trifluorophenyl) methanesulfonate

C7H5F3O3S — CID 87568803

IUPAC(2,4,6-trifluorophenyl) methanesulfonate
SMILESCS(=O)(=O)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C7H5F3O3S/c1-14(11,12)13-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3
InChIKeyQMJDCGCVOYBNIB-UHFFFAOYSA-N
MW226.17 g/mol
LogP1.44
Rot. Bonds2

About (2,4,6-trifluorophenyl) methanesulfonate

(2,4,6-trifluorophenyl) methanesulfonate (PubChem CID 87568803) has the molecular formula C7H5F3O3S and a molecular weight of 226.17 g/mol. Its IUPAC name is (2,4,6-trifluorophenyl) methanesulfonate.

Molecular Properties

Compound Name(2,4,6-trifluorophenyl) methanesulfonate
PubChem CID87568803
Molecular FormulaC7H5F3O3S
Molecular Weight226.17 g/mol
Exact Mass225.99
IUPAC Name(2,4,6-trifluorophenyl) methanesulfonate
SMILESCS(=O)(=O)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C7H5F3O3S/c1-14(11,12)13-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3
InChIKeyQMJDCGCVOYBNIB-UHFFFAOYSA-N
XLogP1.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.17
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trifluorophenyl) methanesulfonate?
The IUPAC name of (2,4,6-trifluorophenyl) methanesulfonate (CID 87568803) is (2,4,6-trifluorophenyl) methanesulfonate.
What is the SMILES notation for (2,4,6-trifluorophenyl) methanesulfonate?
The canonical SMILES for (2,4,6-trifluorophenyl) methanesulfonate is CS(=O)(=O)Oc1c(F)cc(F)cc1F.
What is the InChIKey of (2,4,6-trifluorophenyl) methanesulfonate?
The InChIKey is QMJDCGCVOYBNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3O3S/c1-14(11,12)13-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3.
What are the key properties of (2,4,6-trifluorophenyl) methanesulfonate?
(2,4,6-trifluorophenyl) methanesulfonate has a molecular weight of 226.17 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trifluorophenyl) methanesulfonate is sourced from PubChem (CID 87568803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).