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

C16H15FO4S — CID 19749554

IUPAC(7-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2Cc3cccc(F)c3O2)cc1
InChIInChI=1S/C16H15FO4S/c1-11-5-7-14(8-6-11)22(18,19)20-10-13-9-12-3-2-4-15(17)16(12)21-13/h2-8,13H,9-10H2,1H3
InChIKeyOYVUOIPJTGVEAW-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.84
Rot. Bonds4

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

(7-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl 4-methylbenzenesulfonate (PubChem CID 19749554) has the molecular formula C16H15FO4S and a molecular weight of 322.36 g/mol. Its IUPAC name is (7-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(7-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl 4-methylbenzenesulfonate
PubChem CID19749554
Molecular FormulaC16H15FO4S
Molecular Weight322.36 g/mol
Exact Mass322.07
IUPAC Name(7-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2Cc3cccc(F)c3O2)cc1
InChIInChI=1S/C16H15FO4S/c1-11-5-7-14(8-6-11)22(18,19)20-10-13-9-12-3-2-4-15(17)16(12)21-13/h2-8,13H,9-10H2,1H3
InChIKeyOYVUOIPJTGVEAW-UHFFFAOYSA-N
XLogP2.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.84
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-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (7-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl 4-methylbenzenesulfonate (CID 19749554) is (7-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (7-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (7-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2Cc3cccc(F)c3O2)cc1.
What is the InChIKey of (7-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl 4-methylbenzenesulfonate?
The InChIKey is OYVUOIPJTGVEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FO4S/c1-11-5-7-14(8-6-11)22(18,19)20-10-13-9-12-3-2-4-15(17)16(12)21-13/h2-8,13H,9-10H2,1H3.
What are the key properties of (7-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl 4-methylbenzenesulfonate?
(7-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl 4-methylbenzenesulfonate has a molecular weight of 322.36 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 19749554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).