tert-butyl 2-[4-(4-methylphenyl)sulfonyloxyphenoxy]acetate

C19H22O6S — CID 142641584

IUPACtert-butyl 2-[4-(4-methylphenyl)sulfonyloxyphenoxy]acetate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(OCC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C19H22O6S/c1-14-5-11-17(12-6-14)26(21,22)25-16-9-7-15(8-10-16)23-13-18(20)24-19(2,3)4/h5-12H,13H2,1-4H3
InChIKeyJTGWXVYGPMJDDG-UHFFFAOYSA-N
MW378.45 g/mol
LogP3.48
Rot. Bonds6

About tert-butyl 2-[4-(4-methylphenyl)sulfonyloxyphenoxy]acetate

tert-butyl 2-[4-(4-methylphenyl)sulfonyloxyphenoxy]acetate (PubChem CID 142641584) has the molecular formula C19H22O6S and a molecular weight of 378.45 g/mol. Its IUPAC name is tert-butyl 2-[4-(4-methylphenyl)sulfonyloxyphenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-(4-methylphenyl)sulfonyloxyphenoxy]acetate
PubChem CID142641584
Molecular FormulaC19H22O6S
Molecular Weight378.45 g/mol
Exact Mass378.11
IUPAC Nametert-butyl 2-[4-(4-methylphenyl)sulfonyloxyphenoxy]acetate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(OCC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C19H22O6S/c1-14-5-11-17(12-6-14)26(21,22)25-16-9-7-15(8-10-16)23-13-18(20)24-19(2,3)4/h5-12H,13H2,1-4H3
InChIKeyJTGWXVYGPMJDDG-UHFFFAOYSA-N
XLogP3.48
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[4-[[4-(dimethylamino)phenyl]-(4-methylphenyl)sulfonyloxy-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-λ4-sulfanyl]phenoxy]acetate
CID 87948648
tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 11266149
bis(4-methoxyphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;4-methylbenzenesulfonate
CID 22901787
tert-butyl 3-amino-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoate
CID 87296559
ditert-butyl 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate
CID 87297835
2-[4-[4-(carboxymethoxy)phenyl]sulfonyloxyphenoxy]acetic acid
CID 139738775
ditert-butyl 2-(aminomethyl)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]butanedioate
CID 87297723
ethyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 23034145
(4-methylsulfonylphenyl) 4-methylbenzenesulfonate
CID 20811037
tert-butyl 2-[4-[(4-methylphenyl)sulfonyloxy-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl]phenoxy]acetate
CID 139785787
tert-butyl 2-[4-[1,1-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]acetate
CID 23023013
tert-butyl 2-[3-[3-(4-methylphenyl)sulfonyloxypropoxy]propoxy]acetate
CID 126619968

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(4-methylphenyl)sulfonyloxyphenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-(4-methylphenyl)sulfonyloxyphenoxy]acetate (CID 142641584) is tert-butyl 2-[4-(4-methylphenyl)sulfonyloxyphenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-(4-methylphenyl)sulfonyloxyphenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-(4-methylphenyl)sulfonyloxyphenoxy]acetate is Cc1ccc(S(=O)(=O)Oc2ccc(OCC(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl 2-[4-(4-methylphenyl)sulfonyloxyphenoxy]acetate?
The InChIKey is JTGWXVYGPMJDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O6S/c1-14-5-11-17(12-6-14)26(21,22)25-16-9-7-15(8-10-16)23-13-18(20)24-19(2,3)4/h5-12H,13H2,1-4H3.
What are the key properties of tert-butyl 2-[4-(4-methylphenyl)sulfonyloxyphenoxy]acetate?
tert-butyl 2-[4-(4-methylphenyl)sulfonyloxyphenoxy]acetate has a molecular weight of 378.45 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(4-methylphenyl)sulfonyloxyphenoxy]acetate is sourced from PubChem (CID 142641584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).