[7-[3,5-bis(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate

C24H18F6O4S — CID 86599078

IUPAC[7-[3,5-bis(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2Cc3cccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3O2)cc1
InChIInChI=1S/C24H18F6O4S/c1-14-5-7-20(8-6-14)35(31,32)33-13-19-11-15-3-2-4-21(22(15)34-19)16-9-17(23(25,26)27)12-18(10-16)24(28,29)30/h2-10,12,19H,11,13H2,1H3
InChIKeyFASAAESSBOFVHN-UHFFFAOYSA-N
MW516.46 g/mol
LogP6.41
Rot. Bonds5

About [7-[3,5-bis(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate

[7-[3,5-bis(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 86599078) has the molecular formula C24H18F6O4S and a molecular weight of 516.46 g/mol. Its IUPAC name is [7-[3,5-bis(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[7-[3,5-bis(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID86599078
Molecular FormulaC24H18F6O4S
Molecular Weight516.46 g/mol
Exact Mass516.08
IUPAC Name[7-[3,5-bis(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2Cc3cccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3O2)cc1
InChIInChI=1S/C24H18F6O4S/c1-14-5-7-20(8-6-14)35(31,32)33-13-19-11-15-3-2-4-21(22(15)34-19)16-9-17(23(25,26)27)12-18(10-16)24(28,29)30/h2-10,12,19H,11,13H2,1H3
InChIKeyFASAAESSBOFVHN-UHFFFAOYSA-N
XLogP6.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.46
LogP ≤ 56.41
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 [7-[3,5-bis(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [7-[3,5-bis(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate (CID 86599078) is [7-[3,5-bis(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [7-[3,5-bis(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [7-[3,5-bis(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2Cc3cccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3O2)cc1.
What is the InChIKey of [7-[3,5-bis(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is FASAAESSBOFVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F6O4S/c1-14-5-7-20(8-6-14)35(31,32)33-13-19-11-15-3-2-4-21(22(15)34-19)16-9-17(23(25,26)27)12-18(10-16)24(28,29)30/h2-10,12,19H,11,13H2,1H3.
What are the key properties of [7-[3,5-bis(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate?
[7-[3,5-bis(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 516.46 g/mol, XLogP of 6.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[3,5-bis(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 86599078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).