2,3-dihydro-1,4-benzodioxin-3-ylmethyl 4-methylbenzenesulfonate

C16H16O5S — CID 4522296

IUPAC2,3-dihydro-1,4-benzodioxin-3-ylmethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2COc3ccccc3O2)cc1
InChIInChI=1S/C16H16O5S/c1-12-6-8-14(9-7-12)22(17,18)20-11-13-10-19-15-4-2-3-5-16(15)21-13/h2-9,13H,10-11H2,1H3
InChIKeyOTGAYUCEDFKLHW-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.54
Rot. Bonds4

About 2,3-dihydro-1,4-benzodioxin-3-ylmethyl 4-methylbenzenesulfonate

2,3-dihydro-1,4-benzodioxin-3-ylmethyl 4-methylbenzenesulfonate (PubChem CID 4522296) has the molecular formula C16H16O5S and a molecular weight of 320.37 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-3-ylmethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-3-ylmethyl 4-methylbenzenesulfonate
PubChem CID4522296
Molecular FormulaC16H16O5S
Molecular Weight320.37 g/mol
Exact Mass320.07
IUPAC Name2,3-dihydro-1,4-benzodioxin-3-ylmethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2COc3ccccc3O2)cc1
InChIInChI=1S/C16H16O5S/c1-12-6-8-14(9-7-12)22(17,18)20-11-13-10-19-15-4-2-3-5-16(15)21-13/h2-9,13H,10-11H2,1H3
InChIKeyOTGAYUCEDFKLHW-UHFFFAOYSA-N
XLogP2.54
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.54
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

3,4,5-Trimethoxyphenyl 4-methylbenzene-1-sulfonate
CID 10125891
2-Methoxyphenyl 4-methylbenzenesulfonate
CID 242311
N-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-4-methyl-benzenesulfonamide
CID 3130295
N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-ethyl-4-methylbenzenesulfonamide
CID 2968696
4-Phenoxyphenyl 4-methylbenzene-1-sulfonate
CID 2817584
(2,3-Dihydrobenzo[b]furan-2-yl)methyl toluene-4-sulphonate
CID 14099474
2-Methoxyphenyl 4-tert-butylbenzenesulfonate
CID 1732030
(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
4-(Benzyloxy)phenyl 4-methylbenzenesulfonate
CID 561219

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-ylmethyl 4-methylbenzenesulfonate?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-ylmethyl 4-methylbenzenesulfonate (CID 4522296) is 2,3-dihydro-1,4-benzodioxin-3-ylmethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-3-ylmethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-3-ylmethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2COc3ccccc3O2)cc1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-3-ylmethyl 4-methylbenzenesulfonate?
The InChIKey is OTGAYUCEDFKLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5S/c1-12-6-8-14(9-7-12)22(17,18)20-11-13-10-19-15-4-2-3-5-16(15)21-13/h2-9,13H,10-11H2,1H3.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-3-ylmethyl 4-methylbenzenesulfonate?
2,3-dihydro-1,4-benzodioxin-3-ylmethyl 4-methylbenzenesulfonate has a molecular weight of 320.37 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-3-ylmethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 4522296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).