(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl 2-methylbenzenesulfonate

C16H14F2O5S — CID 143885464

IUPAC(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl 2-methylbenzenesulfonate
SMILESCc1ccccc1S(=O)(=O)OCC1COc2cc(F)c(F)cc2O1
InChIInChI=1S/C16H14F2O5S/c1-10-4-2-3-5-16(10)24(19,20)22-9-11-8-21-14-6-12(17)13(18)7-15(14)23-11/h2-7,11H,8-9H2,1H3
InChIKeyIIPOAYSCUGDXBW-UHFFFAOYSA-N
MW356.35 g/mol
LogP2.82
Rot. Bonds4

About (6,7-difluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl 2-methylbenzenesulfonate

(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl 2-methylbenzenesulfonate (PubChem CID 143885464) has the molecular formula C16H14F2O5S and a molecular weight of 356.35 g/mol. Its IUPAC name is (6,7-difluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl 2-methylbenzenesulfonate.

Molecular Properties

Compound Name(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl 2-methylbenzenesulfonate
PubChem CID143885464
Molecular FormulaC16H14F2O5S
Molecular Weight356.35 g/mol
Exact Mass356.05
IUPAC Name(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl 2-methylbenzenesulfonate
SMILESCc1ccccc1S(=O)(=O)OCC1COc2cc(F)c(F)cc2O1
InChIInChI=1S/C16H14F2O5S/c1-10-4-2-3-5-16(10)24(19,20)22-9-11-8-21-14-6-12(17)13(18)7-15(14)23-11/h2-7,11H,8-9H2,1H3
InChIKeyIIPOAYSCUGDXBW-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 (6,7-difluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl 2-methylbenzenesulfonate?
The IUPAC name of (6,7-difluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl 2-methylbenzenesulfonate (CID 143885464) is (6,7-difluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl 2-methylbenzenesulfonate.
What is the SMILES notation for (6,7-difluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl 2-methylbenzenesulfonate?
The canonical SMILES for (6,7-difluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl 2-methylbenzenesulfonate is Cc1ccccc1S(=O)(=O)OCC1COc2cc(F)c(F)cc2O1.
What is the InChIKey of (6,7-difluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl 2-methylbenzenesulfonate?
The InChIKey is IIPOAYSCUGDXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2O5S/c1-10-4-2-3-5-16(10)24(19,20)22-9-11-8-21-14-6-12(17)13(18)7-15(14)23-11/h2-7,11H,8-9H2,1H3.
What are the key properties of (6,7-difluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl 2-methylbenzenesulfonate?
(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl 2-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 (6,7-difluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl 2-methylbenzenesulfonate is sourced from PubChem (CID 143885464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).