2-(3-methyl-2H-1,4-benzodioxin-3-yl)ethyl 4-methylbenzenesulfonate

C18H20O5S — CID 14822828

IUPAC2-(3-methyl-2H-1,4-benzodioxin-3-yl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC2(C)COc3ccccc3O2)cc1
InChIInChI=1S/C18H20O5S/c1-14-7-9-15(10-8-14)24(19,20)22-12-11-18(2)13-21-16-5-3-4-6-17(16)23-18/h3-10H,11-13H2,1-2H3
InChIKeyMPPHCXNEHMTVMH-UHFFFAOYSA-N
MW348.42 g/mol
LogP3.32
Rot. Bonds5

About 2-(3-methyl-2H-1,4-benzodioxin-3-yl)ethyl 4-methylbenzenesulfonate

2-(3-methyl-2H-1,4-benzodioxin-3-yl)ethyl 4-methylbenzenesulfonate (PubChem CID 14822828) has the molecular formula C18H20O5S and a molecular weight of 348.42 g/mol. Its IUPAC name is 2-(3-methyl-2H-1,4-benzodioxin-3-yl)ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(3-methyl-2H-1,4-benzodioxin-3-yl)ethyl 4-methylbenzenesulfonate
PubChem CID14822828
Molecular FormulaC18H20O5S
Molecular Weight348.42 g/mol
Exact Mass348.10
IUPAC Name2-(3-methyl-2H-1,4-benzodioxin-3-yl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC2(C)COc3ccccc3O2)cc1
InChIInChI=1S/C18H20O5S/c1-14-7-9-15(10-8-14)24(19,20)22-12-11-18(2)13-21-16-5-3-4-6-17(16)23-18/h3-10H,11-13H2,1-2H3
InChIKeyMPPHCXNEHMTVMH-UHFFFAOYSA-N
XLogP3.32
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.32
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-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl 4-methylbenzenesulfonate
CID 13343712
[(3R)-5-hydroxy-3-methyl-2H-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
CID 87756569
(2-methyloxiran-2-yl)methyl 4-methylbenzenesulfonate
CID 14237194
[(2R)-2-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 10900803
2-[(2S)-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl]ethyl 4-methylbenzenesulfonate
CID 11225673
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
(3-methyloxetan-3-yl)methyl 4-methylbenzenesulfonate
CID 5461213
2-(8,8,10-trimethyl-1,4,9-trioxaspiro[4.5]dec-6-en-10-yl)ethyl 4-methylbenzenesulfonate
CID 11132736
2-[2-(4-methylphenyl)sulfonyloxyethyl-tritylamino]ethyl 4-methylbenzenesulfonate
CID 22495477
2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
CID 102306165
(2-methylphenyl)methyl 4-methylbenzenesulfonate
CID 22244921
3-(4-methylphenyl)-2H-1,4-benzodioxin-3-ol
CID 10633909

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2H-1,4-benzodioxin-3-yl)ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(3-methyl-2H-1,4-benzodioxin-3-yl)ethyl 4-methylbenzenesulfonate (CID 14822828) is 2-(3-methyl-2H-1,4-benzodioxin-3-yl)ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(3-methyl-2H-1,4-benzodioxin-3-yl)ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(3-methyl-2H-1,4-benzodioxin-3-yl)ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCC2(C)COc3ccccc3O2)cc1.
What is the InChIKey of 2-(3-methyl-2H-1,4-benzodioxin-3-yl)ethyl 4-methylbenzenesulfonate?
The InChIKey is MPPHCXNEHMTVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O5S/c1-14-7-9-15(10-8-14)24(19,20)22-12-11-18(2)13-21-16-5-3-4-6-17(16)23-18/h3-10H,11-13H2,1-2H3.
What are the key properties of 2-(3-methyl-2H-1,4-benzodioxin-3-yl)ethyl 4-methylbenzenesulfonate?
2-(3-methyl-2H-1,4-benzodioxin-3-yl)ethyl 4-methylbenzenesulfonate has a molecular weight of 348.42 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2H-1,4-benzodioxin-3-yl)ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 14822828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).