[4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate

C18H19F3O4S — CID 59598557

IUPAC[4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(C(C)C)c(OS(=O)(=O)c2ccc(C)cc2)cc1C(F)(F)F
InChIInChI=1S/C18H19F3O4S/c1-11(2)14-9-17(24-4)15(18(19,20)21)10-16(14)25-26(22,23)13-7-5-12(3)6-8-13/h5-11H,1-4H3
InChIKeyLGOUHRHUPJQOIR-UHFFFAOYSA-N
MW388.41 g/mol
LogP4.91
Rot. Bonds5

About [4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate

[4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate (PubChem CID 59598557) has the molecular formula C18H19F3O4S and a molecular weight of 388.41 g/mol. Its IUPAC name is [4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate
PubChem CID59598557
Molecular FormulaC18H19F3O4S
Molecular Weight388.41 g/mol
Exact Mass388.10
IUPAC Name[4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(C(C)C)c(OS(=O)(=O)c2ccc(C)cc2)cc1C(F)(F)F
InChIInChI=1S/C18H19F3O4S/c1-11(2)14-9-17(24-4)15(18(19,20)21)10-16(14)25-26(22,23)13-7-5-12(3)6-8-13/h5-11H,1-4H3
InChIKeyLGOUHRHUPJQOIR-UHFFFAOYSA-N
XLogP4.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate (CID 59598557) is [4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate is COc1cc(C(C)C)c(OS(=O)(=O)c2ccc(C)cc2)cc1C(F)(F)F.
What is the InChIKey of [4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate?
The InChIKey is LGOUHRHUPJQOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3O4S/c1-11(2)14-9-17(24-4)15(18(19,20)21)10-16(14)25-26(22,23)13-7-5-12(3)6-8-13/h5-11H,1-4H3.
What are the key properties of [4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate?
[4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate has a molecular weight of 388.41 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 59598557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).