methyl 2-(5-fluoro-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)-4-methylbenzenesulfonate

C21H18FNO4S — CID 90894661

IUPACmethyl 2-(5-fluoro-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)-4-methylbenzenesulfonate
SMILESCOS(=O)(=O)c1ccc(C)cc1C1Cc2cc(F)cc(-c3cccnc3)c2O1
InChIInChI=1S/C21H18FNO4S/c1-13-5-6-20(28(24,25)26-2)18(8-13)19-10-15-9-16(22)11-17(21(15)27-19)14-4-3-7-23-12-14/h3-9,11-12,19H,10H2,1-2H3
InChIKeyQZJFACXTQPTJQC-UHFFFAOYSA-N
MW399.44 g/mol
LogP4.21
Rot. Bonds4

About methyl 2-(5-fluoro-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)-4-methylbenzenesulfonate

methyl 2-(5-fluoro-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)-4-methylbenzenesulfonate (PubChem CID 90894661) has the molecular formula C21H18FNO4S and a molecular weight of 399.44 g/mol. Its IUPAC name is methyl 2-(5-fluoro-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)-4-methylbenzenesulfonate.

Molecular Properties

Compound Namemethyl 2-(5-fluoro-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)-4-methylbenzenesulfonate
PubChem CID90894661
Molecular FormulaC21H18FNO4S
Molecular Weight399.44 g/mol
Exact Mass399.09
IUPAC Namemethyl 2-(5-fluoro-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)-4-methylbenzenesulfonate
SMILESCOS(=O)(=O)c1ccc(C)cc1C1Cc2cc(F)cc(-c3cccnc3)c2O1
InChIInChI=1S/C21H18FNO4S/c1-13-5-6-20(28(24,25)26-2)18(8-13)19-10-15-9-16(22)11-17(21(15)27-19)14-4-3-7-23-12-14/h3-9,11-12,19H,10H2,1-2H3
InChIKeyQZJFACXTQPTJQC-UHFFFAOYSA-N
XLogP4.21
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl 2-(5-fluoro-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)-4-methylbenzenesulfonate?
The IUPAC name of methyl 2-(5-fluoro-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)-4-methylbenzenesulfonate (CID 90894661) is methyl 2-(5-fluoro-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)-4-methylbenzenesulfonate.
What is the SMILES notation for methyl 2-(5-fluoro-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)-4-methylbenzenesulfonate?
The canonical SMILES for methyl 2-(5-fluoro-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)-4-methylbenzenesulfonate is COS(=O)(=O)c1ccc(C)cc1C1Cc2cc(F)cc(-c3cccnc3)c2O1.
What is the InChIKey of methyl 2-(5-fluoro-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)-4-methylbenzenesulfonate?
The InChIKey is QZJFACXTQPTJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO4S/c1-13-5-6-20(28(24,25)26-2)18(8-13)19-10-15-9-16(22)11-17(21(15)27-19)14-4-3-7-23-12-14/h3-9,11-12,19H,10H2,1-2H3.
What are the key properties of methyl 2-(5-fluoro-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)-4-methylbenzenesulfonate?
methyl 2-(5-fluoro-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)-4-methylbenzenesulfonate has a molecular weight of 399.44 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-fluoro-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)-4-methylbenzenesulfonate is sourced from PubChem (CID 90894661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).