phenyl 4-fluoro-3-(trifluoromethyl)benzenesulfonate

C13H8F4O3S — CID 52746551

IUPACphenyl 4-fluoro-3-(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)(Oc1ccccc1)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C13H8F4O3S/c14-12-7-6-10(8-11(12)13(15,16)17)21(18,19)20-9-4-2-1-3-5-9/h1-8H
InChIKeyZUSXSRDDOVLNBV-UHFFFAOYSA-N
MW320.26 g/mol
LogP3.61
Rot. Bonds3

About phenyl 4-fluoro-3-(trifluoromethyl)benzenesulfonate

phenyl 4-fluoro-3-(trifluoromethyl)benzenesulfonate (PubChem CID 52746551) has the molecular formula C13H8F4O3S and a molecular weight of 320.26 g/mol. Its IUPAC name is phenyl 4-fluoro-3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Namephenyl 4-fluoro-3-(trifluoromethyl)benzenesulfonate
PubChem CID52746551
Molecular FormulaC13H8F4O3S
Molecular Weight320.26 g/mol
Exact Mass320.01
IUPAC Namephenyl 4-fluoro-3-(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)(Oc1ccccc1)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C13H8F4O3S/c14-12-7-6-10(8-11(12)13(15,16)17)21(18,19)20-9-4-2-1-3-5-9/h1-8H
InChIKeyZUSXSRDDOVLNBV-UHFFFAOYSA-N
XLogP3.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.26
LogP ≤ 53.61
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 phenyl 4-fluoro-3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of phenyl 4-fluoro-3-(trifluoromethyl)benzenesulfonate (CID 52746551) is phenyl 4-fluoro-3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for phenyl 4-fluoro-3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for phenyl 4-fluoro-3-(trifluoromethyl)benzenesulfonate is O=S(=O)(Oc1ccccc1)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of phenyl 4-fluoro-3-(trifluoromethyl)benzenesulfonate?
The InChIKey is ZUSXSRDDOVLNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F4O3S/c14-12-7-6-10(8-11(12)13(15,16)17)21(18,19)20-9-4-2-1-3-5-9/h1-8H.
What are the key properties of phenyl 4-fluoro-3-(trifluoromethyl)benzenesulfonate?
phenyl 4-fluoro-3-(trifluoromethyl)benzenesulfonate has a molecular weight of 320.26 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-fluoro-3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 52746551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).