(5,7-difluoro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl 4-methylbenzenesulfonate

C16H14F2O5S — CID 86652958

IUPAC(5,7-difluoro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2COc3c(F)cc(F)cc3O2)cc1
InChIInChI=1S/C16H14F2O5S/c1-10-2-4-13(5-3-10)24(19,20)22-9-12-8-21-16-14(18)6-11(17)7-15(16)23-12/h2-7,12H,8-9H2,1H3
InChIKeyNYOVGSWJOXPZSC-UHFFFAOYSA-N
MW356.35 g/mol
LogP2.82
Rot. Bonds4

About (5,7-difluoro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl 4-methylbenzenesulfonate

(5,7-difluoro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl 4-methylbenzenesulfonate (PubChem CID 86652958) has the molecular formula C16H14F2O5S and a molecular weight of 356.35 g/mol. Its IUPAC name is (5,7-difluoro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(5,7-difluoro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl 4-methylbenzenesulfonate
PubChem CID86652958
Molecular FormulaC16H14F2O5S
Molecular Weight356.35 g/mol
Exact Mass356.05
IUPAC Name(5,7-difluoro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2COc3c(F)cc(F)cc3O2)cc1
InChIInChI=1S/C16H14F2O5S/c1-10-2-4-13(5-3-10)24(19,20)22-9-12-8-21-16-14(18)6-11(17)7-15(16)23-12/h2-7,12H,8-9H2,1H3
InChIKeyNYOVGSWJOXPZSC-UHFFFAOYSA-N
XLogP2.82
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 52.82
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 (5,7-difluoro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (5,7-difluoro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl 4-methylbenzenesulfonate (CID 86652958) is (5,7-difluoro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (5,7-difluoro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (5,7-difluoro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2COc3c(F)cc(F)cc3O2)cc1.
What is the InChIKey of (5,7-difluoro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl 4-methylbenzenesulfonate?
The InChIKey is NYOVGSWJOXPZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2O5S/c1-10-2-4-13(5-3-10)24(19,20)22-9-12-8-21-16-14(18)6-11(17)7-15(16)23-12/h2-7,12H,8-9H2,1H3.
What are the key properties of (5,7-difluoro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl 4-methylbenzenesulfonate?
(5,7-difluoro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl 4-methylbenzenesulfonate has a molecular weight of 356.35 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5,7-difluoro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 86652958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).