[4-(trifluoromethyl)phenyl] methanesulfonate

C8H7F3O3S — CID 15629018

IUPAC[4-(trifluoromethyl)phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C8H7F3O3S/c1-15(12,13)14-7-4-2-6(3-5-7)8(9,10)11/h2-5H,1H3
InChIKeyUSSPAXCYRHZSFF-UHFFFAOYSA-N
MW240.20 g/mol
LogP2.04
Rot. Bonds2

About [4-(trifluoromethyl)phenyl] methanesulfonate

[4-(trifluoromethyl)phenyl] methanesulfonate (PubChem CID 15629018) has the molecular formula C8H7F3O3S and a molecular weight of 240.20 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl] methanesulfonate
PubChem CID15629018
Molecular FormulaC8H7F3O3S
Molecular Weight240.20 g/mol
Exact Mass240.01
IUPAC Name[4-(trifluoromethyl)phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C8H7F3O3S/c1-15(12,13)14-7-4-2-6(3-5-7)8(9,10)11/h2-5H,1H3
InChIKeyUSSPAXCYRHZSFF-UHFFFAOYSA-N
XLogP2.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.20
LogP ≤ 52.04
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 [4-(trifluoromethyl)phenyl] methanesulfonate?
The IUPAC name of [4-(trifluoromethyl)phenyl] methanesulfonate (CID 15629018) is [4-(trifluoromethyl)phenyl] methanesulfonate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl] methanesulfonate?
The canonical SMILES for [4-(trifluoromethyl)phenyl] methanesulfonate is CS(=O)(=O)Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [4-(trifluoromethyl)phenyl] methanesulfonate?
The InChIKey is USSPAXCYRHZSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3O3S/c1-15(12,13)14-7-4-2-6(3-5-7)8(9,10)11/h2-5H,1H3.
What are the key properties of [4-(trifluoromethyl)phenyl] methanesulfonate?
[4-(trifluoromethyl)phenyl] methanesulfonate has a molecular weight of 240.20 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl] methanesulfonate is sourced from PubChem (CID 15629018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).