[2-(2,3-dihydro-1-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl] 4-methylbenzenesulfonate

C18H17F3O4S — CID 102436964

IUPAC[2-(2,3-dihydro-1-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C)(c2ccc3c(c2)CCO3)C(F)(F)F)cc1
InChIInChI=1S/C18H17F3O4S/c1-12-3-6-15(7-4-12)26(22,23)25-17(2,18(19,20)21)14-5-8-16-13(11-14)9-10-24-16/h3-8,11H,9-10H2,1-2H3
InChIKeyUOYSDBXGHHZBPA-UHFFFAOYSA-N
MW386.39 g/mol
LogP4.11
Rot. Bonds4

About [2-(2,3-dihydro-1-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl] 4-methylbenzenesulfonate

[2-(2,3-dihydro-1-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl] 4-methylbenzenesulfonate (PubChem CID 102436964) has the molecular formula C18H17F3O4S and a molecular weight of 386.39 g/mol. Its IUPAC name is [2-(2,3-dihydro-1-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl] 4-methylbenzenesulfonate
PubChem CID102436964
Molecular FormulaC18H17F3O4S
Molecular Weight386.39 g/mol
Exact Mass386.08
IUPAC Name[2-(2,3-dihydro-1-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C)(c2ccc3c(c2)CCO3)C(F)(F)F)cc1
InChIInChI=1S/C18H17F3O4S/c1-12-3-6-15(7-4-12)26(22,23)25-17(2,18(19,20)21)14-5-8-16-13(11-14)9-10-24-16/h3-8,11H,9-10H2,1-2H3
InChIKeyUOYSDBXGHHZBPA-UHFFFAOYSA-N
XLogP4.11
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 ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-(2,3-dihydro-1-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl] 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

Related Compounds

[2-(3-chloro-4-methylsulfanylphenyl)-1,1,1-trifluoropropan-2-yl] 4-methylbenzenesulfonate
CID 102436970
(1,1,1-trifluoro-2-phenylpropan-2-yl) 4-methylbenzenesulfonate
CID 19700284
5-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzofuran
CID 23543562
[2-(3-cyano-4-methoxyphenyl)-1,1,1-trifluoropropan-2-yl] 4-methylbenzenesulfonate
CID 102436973
5-(trifluoromethyl)-2,3-dihydro-1-benzofuran
CID 83397414
2,3-dihydro-1-benzofuran;methyl 4-methylbenzenesulfonate
CID 87756103
5-methyl-2,3-dihydro-1-benzofuran
CID 12725190
2-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-2-methylpropan-1-amine
CID 116855219
4-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylphenyl)butan-2-ol
CID 65446028
2,3-dihydro-1-benzofuran-5-sulfonyl chloride
CID 2776154
2-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropane-1-thiol
CID 116866512
[1-(5-chloro-2,3-dihydro-1-benzofuran-6-yl)piperidin-4-yl] 4-methylbenzenesulfonate
CID 90159396

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [2-(2,3-dihydro-1-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl] 4-methylbenzenesulfonate (CID 102436964) is [2-(2,3-dihydro-1-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-(2,3-dihydro-1-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-(2,3-dihydro-1-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(C)(c2ccc3c(c2)CCO3)C(F)(F)F)cc1.
What is the InChIKey of [2-(2,3-dihydro-1-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl] 4-methylbenzenesulfonate?
The InChIKey is UOYSDBXGHHZBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3O4S/c1-12-3-6-15(7-4-12)26(22,23)25-17(2,18(19,20)21)14-5-8-16-13(11-14)9-10-24-16/h3-8,11H,9-10H2,1-2H3.
What are the key properties of [2-(2,3-dihydro-1-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl] 4-methylbenzenesulfonate?
[2-(2,3-dihydro-1-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl] 4-methylbenzenesulfonate has a molecular weight of 386.39 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 102436964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).