tert-butyl 2-[(4-ethenylphenyl)sulfonyloxymethyl]-2-methyl-3-naphthalen-2-yl-3-oxopropanoate

C27H28O6S — CID 22081751

IUPACtert-butyl 2-[(4-ethenylphenyl)sulfonyloxymethyl]-2-methyl-3-naphthalen-2-yl-3-oxopropanoate
SMILESC=Cc1ccc(S(=O)(=O)OCC(C)(C(=O)OC(C)(C)C)C(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C27H28O6S/c1-6-19-11-15-23(16-12-19)34(30,31)32-18-27(5,25(29)33-26(2,3)4)24(28)22-14-13-20-9-7-8-10-21(20)17-22/h6-17H,1,18H2,2-5H3
InChIKeyGMBFIHNNLNHPMJ-UHFFFAOYSA-N
MW480.58 g/mol
LogP5.42
Rot. Bonds8

About tert-butyl 2-[(4-ethenylphenyl)sulfonyloxymethyl]-2-methyl-3-naphthalen-2-yl-3-oxopropanoate

tert-butyl 2-[(4-ethenylphenyl)sulfonyloxymethyl]-2-methyl-3-naphthalen-2-yl-3-oxopropanoate (PubChem CID 22081751) has the molecular formula C27H28O6S and a molecular weight of 480.58 g/mol. Its IUPAC name is tert-butyl 2-[(4-ethenylphenyl)sulfonyloxymethyl]-2-methyl-3-naphthalen-2-yl-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl 2-[(4-ethenylphenyl)sulfonyloxymethyl]-2-methyl-3-naphthalen-2-yl-3-oxopropanoate
PubChem CID22081751
Molecular FormulaC27H28O6S
Molecular Weight480.58 g/mol
Exact Mass480.16
IUPAC Nametert-butyl 2-[(4-ethenylphenyl)sulfonyloxymethyl]-2-methyl-3-naphthalen-2-yl-3-oxopropanoate
SMILESC=Cc1ccc(S(=O)(=O)OCC(C)(C(=O)OC(C)(C)C)C(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C27H28O6S/c1-6-19-11-15-23(16-12-19)34(30,31)32-18-27(5,25(29)33-26(2,3)4)24(28)22-14-13-20-9-7-8-10-21(20)17-22/h6-17H,1,18H2,2-5H3
InChIKeyGMBFIHNNLNHPMJ-UHFFFAOYSA-N
XLogP5.42
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.58
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-phenylpropan-2-yl 2-(4-ethenylbenzoyl)-2-methylbutanoate
CID 22081647
[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] naphthalene-2-sulfonate
CID 10960517
tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(4-methylsulfonylbenzoyl)butanoate;tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(naphthalene-1-carbonyl)butanoate;tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(4-nitrobenzoyl)butanoate
CID 54211105
2-(4-ethenylphenyl)sulfonylsulfonylnaphthalene
CID 23554017
(4-amino-2,2-dimethylbutyl) naphthalene-2-sulfonate
CID 11130613
2-(diethylamino)-2-methyl-1-naphthalen-2-ylpropan-1-one
CID 79053945
[(2R)-3-hydroxy-2-methyl-2-phenylpropyl] benzenesulfonate
CID 166174406
[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
CID 6262781
ethane;naphthalene-2-carboxylic acid;propane
CID 143443534
tert-butyl (NE)-N-(naphthalen-2-ylmethylidene)carbamate
CID 11858848
ethyl naphthalene-2-sulfonate;iron
CID 87451141
[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-yl-2-oxobutyl] 4-methylbenzenesulfonate
CID 131719947

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-ethenylphenyl)sulfonyloxymethyl]-2-methyl-3-naphthalen-2-yl-3-oxopropanoate?
The IUPAC name of tert-butyl 2-[(4-ethenylphenyl)sulfonyloxymethyl]-2-methyl-3-naphthalen-2-yl-3-oxopropanoate (CID 22081751) is tert-butyl 2-[(4-ethenylphenyl)sulfonyloxymethyl]-2-methyl-3-naphthalen-2-yl-3-oxopropanoate.
What is the SMILES notation for tert-butyl 2-[(4-ethenylphenyl)sulfonyloxymethyl]-2-methyl-3-naphthalen-2-yl-3-oxopropanoate?
The canonical SMILES for tert-butyl 2-[(4-ethenylphenyl)sulfonyloxymethyl]-2-methyl-3-naphthalen-2-yl-3-oxopropanoate is C=Cc1ccc(S(=O)(=O)OCC(C)(C(=O)OC(C)(C)C)C(=O)c2ccc3ccccc3c2)cc1.
What is the InChIKey of tert-butyl 2-[(4-ethenylphenyl)sulfonyloxymethyl]-2-methyl-3-naphthalen-2-yl-3-oxopropanoate?
The InChIKey is GMBFIHNNLNHPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O6S/c1-6-19-11-15-23(16-12-19)34(30,31)32-18-27(5,25(29)33-26(2,3)4)24(28)22-14-13-20-9-7-8-10-21(20)17-22/h6-17H,1,18H2,2-5H3.
What are the key properties of tert-butyl 2-[(4-ethenylphenyl)sulfonyloxymethyl]-2-methyl-3-naphthalen-2-yl-3-oxopropanoate?
tert-butyl 2-[(4-ethenylphenyl)sulfonyloxymethyl]-2-methyl-3-naphthalen-2-yl-3-oxopropanoate has a molecular weight of 480.58 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-ethenylphenyl)sulfonyloxymethyl]-2-methyl-3-naphthalen-2-yl-3-oxopropanoate is sourced from PubChem (CID 22081751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).