[1-methyl-6-(trifluoromethyl)-3H-2-benzofuran-1-yl]methyl 4-methylbenzenesulfonate

C18H17F3O4S — CID 118564110

IUPAC[1-methyl-6-(trifluoromethyl)-3H-2-benzofuran-1-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2(C)OCc3ccc(C(F)(F)F)cc32)cc1
InChIInChI=1S/C18H17F3O4S/c1-12-3-7-15(8-4-12)26(22,23)25-11-17(2)16-9-14(18(19,20)21)6-5-13(16)10-24-17/h3-9H,10-11H2,1-2H3
InChIKeyRSCJBBBOQDGMNW-UHFFFAOYSA-N
MW386.39 g/mol
LogP4.16
Rot. Bonds4

About [1-methyl-6-(trifluoromethyl)-3H-2-benzofuran-1-yl]methyl 4-methylbenzenesulfonate

[1-methyl-6-(trifluoromethyl)-3H-2-benzofuran-1-yl]methyl 4-methylbenzenesulfonate (PubChem CID 118564110) has the molecular formula C18H17F3O4S and a molecular weight of 386.39 g/mol. Its IUPAC name is [1-methyl-6-(trifluoromethyl)-3H-2-benzofuran-1-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1-methyl-6-(trifluoromethyl)-3H-2-benzofuran-1-yl]methyl 4-methylbenzenesulfonate
PubChem CID118564110
Molecular FormulaC18H17F3O4S
Molecular Weight386.39 g/mol
Exact Mass386.08
IUPAC Name[1-methyl-6-(trifluoromethyl)-3H-2-benzofuran-1-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2(C)OCc3ccc(C(F)(F)F)cc32)cc1
InChIInChI=1S/C18H17F3O4S/c1-12-3-7-15(8-4-12)26(22,23)25-11-17(2)16-9-14(18(19,20)21)6-5-13(16)10-24-17/h3-9H,10-11H2,1-2H3
InChIKeyRSCJBBBOQDGMNW-UHFFFAOYSA-N
XLogP4.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [1-methyl-6-(trifluoromethyl)-3H-2-benzofuran-1-yl]methyl 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-methyl-6-(trifluoromethyl)-3H-2-benzofuran-1-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [1-methyl-6-(trifluoromethyl)-3H-2-benzofuran-1-yl]methyl 4-methylbenzenesulfonate (CID 118564110) is [1-methyl-6-(trifluoromethyl)-3H-2-benzofuran-1-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [1-methyl-6-(trifluoromethyl)-3H-2-benzofuran-1-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [1-methyl-6-(trifluoromethyl)-3H-2-benzofuran-1-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2(C)OCc3ccc(C(F)(F)F)cc32)cc1.
What is the InChIKey of [1-methyl-6-(trifluoromethyl)-3H-2-benzofuran-1-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is RSCJBBBOQDGMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3O4S/c1-12-3-7-15(8-4-12)26(22,23)25-11-17(2)16-9-14(18(19,20)21)6-5-13(16)10-24-17/h3-9H,10-11H2,1-2H3.
What are the key properties of [1-methyl-6-(trifluoromethyl)-3H-2-benzofuran-1-yl]methyl 4-methylbenzenesulfonate?
[1-methyl-6-(trifluoromethyl)-3H-2-benzofuran-1-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 386.39 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-6-(trifluoromethyl)-3H-2-benzofuran-1-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 118564110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).