(5,6-difluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl 4-methylbenzenesulfonate

C16H14F2O5S — CID 21221062

IUPAC(5,6-difluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2COc3ccc(F)c(F)c3O2)cc1
InChIInChI=1S/C16H14F2O5S/c1-10-2-4-12(5-3-10)24(19,20)22-9-11-8-21-14-7-6-13(17)15(18)16(14)23-11/h2-7,11H,8-9H2,1H3
InChIKeyLSYMIPQWTRWBNW-UHFFFAOYSA-N
MW356.35 g/mol
LogP2.82
Rot. Bonds4

About (5,6-difluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl 4-methylbenzenesulfonate

(5,6-difluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl 4-methylbenzenesulfonate (PubChem CID 21221062) has the molecular formula C16H14F2O5S and a molecular weight of 356.35 g/mol. Its IUPAC name is (5,6-difluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(5,6-difluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl 4-methylbenzenesulfonate
PubChem CID21221062
Molecular FormulaC16H14F2O5S
Molecular Weight356.35 g/mol
Exact Mass356.05
IUPAC Name(5,6-difluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2COc3ccc(F)c(F)c3O2)cc1
InChIInChI=1S/C16H14F2O5S/c1-10-2-4-12(5-3-10)24(19,20)22-9-11-8-21-14-7-6-13(17)15(18)16(14)23-11/h2-7,11H,8-9H2,1H3
InChIKeyLSYMIPQWTRWBNW-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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Related Compounds

2-Methoxyphenyl 4-methylbenzenesulfonate
CID 242311
2-Methoxyphenyl 4-fluoro-3-methylbenzenesulfonate
CID 2133633
(4,18-Dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-yl) 4-methylbenzenesulfonate
CID 155543310
(2R)-8-Fluoro-2,3-dihydro-benzo[1,4]dioxin-2-ylmethyl 4-methylbenzenesulfonate
CID 10759436
(1'R,2S)-2-(2'-Tosyl-1',2'-dihydroxyethyl)-6-fluorochromane
CID 16655123
2-[(2R)-6-Fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]-2-hydroxyethyl 4-methylbenzene-1-sulfonate
CID 16655124
(2,3-Dihydrobenzo[b][1,4]dioxin-2-yl)methyl 4-methylbenzenesulfonate
CID 4522296
(1,2-Phenylenebis(oxy))bis(ethane-2,1-diyl) bis(4-methylbenzenesulfonate)
CID 3090847
2-Phenoxyethyl 4-methylbenzenesulfonate
CID 4173441
[(2R)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methyl 4-methylbenzenesulfonate
CID 11111868
(7-Fluoro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl 4-methylbenzenesulfonate
CID 13792094
(6,7-Difluoro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl 4-methylbenzenesulfonate
CID 86652955

Frequently Asked Questions

What is the IUPAC name of (5,6-difluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (5,6-difluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl 4-methylbenzenesulfonate (CID 21221062) is (5,6-difluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (5,6-difluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (5,6-difluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2COc3ccc(F)c(F)c3O2)cc1.
What is the InChIKey of (5,6-difluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl 4-methylbenzenesulfonate?
The InChIKey is LSYMIPQWTRWBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2O5S/c1-10-2-4-12(5-3-10)24(19,20)22-9-11-8-21-14-7-6-13(17)15(18)16(14)23-11/h2-7,11H,8-9H2,1H3.
What are the key properties of (5,6-difluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl 4-methylbenzenesulfonate?
(5,6-difluoro-2,3-dihydro-1,4-benzodioxin-3-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 (5,6-difluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 21221062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).