(4-methylphenyl) 2,2,2-trifluoroethyl sulfate

C9H9F3O4S — CID 87680463

IUPAC(4-methylphenyl) 2,2,2-trifluoroethyl sulfate
SMILESCc1ccc(OS(=O)(=O)OCC(F)(F)F)cc1
InChIInChI=1S/C9H9F3O4S/c1-7-2-4-8(5-3-7)16-17(13,14)15-6-9(10,11)12/h2-5H,6H2,1H3
InChIKeyMXCFVUZHFIRKAE-UHFFFAOYSA-N
MW270.23 g/mol
LogP2.20
Rot. Bonds4

About (4-methylphenyl) 2,2,2-trifluoroethyl sulfate

(4-methylphenyl) 2,2,2-trifluoroethyl sulfate (PubChem CID 87680463) has the molecular formula C9H9F3O4S and a molecular weight of 270.23 g/mol. Its IUPAC name is (4-methylphenyl) 2,2,2-trifluoroethyl sulfate.

Molecular Properties

Compound Name(4-methylphenyl) 2,2,2-trifluoroethyl sulfate
PubChem CID87680463
Molecular FormulaC9H9F3O4S
Molecular Weight270.23 g/mol
Exact Mass270.02
IUPAC Name(4-methylphenyl) 2,2,2-trifluoroethyl sulfate
SMILESCc1ccc(OS(=O)(=O)OCC(F)(F)F)cc1
InChIInChI=1S/C9H9F3O4S/c1-7-2-4-8(5-3-7)16-17(13,14)15-6-9(10,11)12/h2-5H,6H2,1H3
InChIKeyMXCFVUZHFIRKAE-UHFFFAOYSA-N
XLogP2.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.23
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 2,2,2-trifluoroethyl sulfate?
The IUPAC name of (4-methylphenyl) 2,2,2-trifluoroethyl sulfate (CID 87680463) is (4-methylphenyl) 2,2,2-trifluoroethyl sulfate.
What is the SMILES notation for (4-methylphenyl) 2,2,2-trifluoroethyl sulfate?
The canonical SMILES for (4-methylphenyl) 2,2,2-trifluoroethyl sulfate is Cc1ccc(OS(=O)(=O)OCC(F)(F)F)cc1.
What is the InChIKey of (4-methylphenyl) 2,2,2-trifluoroethyl sulfate?
The InChIKey is MXCFVUZHFIRKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O4S/c1-7-2-4-8(5-3-7)16-17(13,14)15-6-9(10,11)12/h2-5H,6H2,1H3.
What are the key properties of (4-methylphenyl) 2,2,2-trifluoroethyl sulfate?
(4-methylphenyl) 2,2,2-trifluoroethyl sulfate has a molecular weight of 270.23 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 2,2,2-trifluoroethyl sulfate is sourced from PubChem (CID 87680463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).