tert-butyl 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-(4-methylphenyl)sulfonyloxypropanoate

C23H28O7S — CID 22418852

IUPACtert-butyl 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-(4-methylphenyl)sulfonyloxypropanoate
SMILESCc1ccc(S(=O)(=O)OCC(Cc2cccc3c2OCCO3)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H28O7S/c1-16-8-10-19(11-9-16)31(25,26)29-15-18(22(24)30-23(2,3)4)14-17-6-5-7-20-21(17)28-13-12-27-20/h5-11,18H,12-15H2,1-4H3
InChIKeyWRWJRXVHHGZVNR-UHFFFAOYSA-N
MW448.54 g/mol
LogP3.67
Rot. Bonds7

About tert-butyl 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-(4-methylphenyl)sulfonyloxypropanoate

tert-butyl 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-(4-methylphenyl)sulfonyloxypropanoate (PubChem CID 22418852) has the molecular formula C23H28O7S and a molecular weight of 448.54 g/mol. Its IUPAC name is tert-butyl 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-(4-methylphenyl)sulfonyloxypropanoate.

Molecular Properties

Compound Nametert-butyl 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-(4-methylphenyl)sulfonyloxypropanoate
PubChem CID22418852
Molecular FormulaC23H28O7S
Molecular Weight448.54 g/mol
Exact Mass448.16
IUPAC Nametert-butyl 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-(4-methylphenyl)sulfonyloxypropanoate
SMILESCc1ccc(S(=O)(=O)OCC(Cc2cccc3c2OCCO3)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H28O7S/c1-16-8-10-19(11-9-16)31(25,26)29-15-18(22(24)30-23(2,3)4)14-17-6-5-7-20-21(17)28-13-12-27-20/h5-11,18H,12-15H2,1-4H3
InChIKeyWRWJRXVHHGZVNR-UHFFFAOYSA-N
XLogP3.67
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R)-2-benzyl-3-(4-methylphenyl)sulfonyloxypropanoate
CID 87909464
2-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)propanedioic acid
CID 22418952
tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 11266149
[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 4-methylbenzenesulfonate
CID 10246973
2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl 4-methylbenzenesulfonate
CID 165437721
tert-butyl (2S)-2-[[(2S)-2-[[2-hydroxy-3-(4-methylphenyl)sulfonyloxypropyl]sulfanylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate
CID 22853890
[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] 4-methylbenzenesulfonate
CID 14476731
2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 4-methylbenzenesulfonate
CID 23245179
tert-butyl 3-amino-2-[2-(4-methylphenyl)sulfonyloxyethoxy]propanoate
CID 139746847
2-[tert-butyl(dimethyl)silyl]oxypropyl 4-methylbenzenesulfonate
CID 76824489
tert-butyl (4S)-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 10718113
3-(2,3-dihydro-1,4-benzodioxin-5-yl)-2,2-dimethylpropanoic acid
CID 117344667

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-(4-methylphenyl)sulfonyloxypropanoate?
The IUPAC name of tert-butyl 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-(4-methylphenyl)sulfonyloxypropanoate (CID 22418852) is tert-butyl 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-(4-methylphenyl)sulfonyloxypropanoate.
What is the SMILES notation for tert-butyl 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-(4-methylphenyl)sulfonyloxypropanoate?
The canonical SMILES for tert-butyl 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-(4-methylphenyl)sulfonyloxypropanoate is Cc1ccc(S(=O)(=O)OCC(Cc2cccc3c2OCCO3)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-(4-methylphenyl)sulfonyloxypropanoate?
The InChIKey is WRWJRXVHHGZVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O7S/c1-16-8-10-19(11-9-16)31(25,26)29-15-18(22(24)30-23(2,3)4)14-17-6-5-7-20-21(17)28-13-12-27-20/h5-11,18H,12-15H2,1-4H3.
What are the key properties of tert-butyl 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-(4-methylphenyl)sulfonyloxypropanoate?
tert-butyl 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-(4-methylphenyl)sulfonyloxypropanoate has a molecular weight of 448.54 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-(4-methylphenyl)sulfonyloxypropanoate is sourced from PubChem (CID 22418852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).