tert-butyl 2-methylsulfonylprop-2-enoate;2-methyl-2-prop-1-en-2-ylsulfonylpropane

C15H28O6S2 — CID 90766669

IUPACtert-butyl 2-methylsulfonylprop-2-enoate;2-methyl-2-prop-1-en-2-ylsulfonylpropane
SMILESC=C(C(=O)OC(C)(C)C)S(C)(=O)=O.C=C(C)S(=O)(=O)C(C)(C)C
InChIInChI=1S/C8H14O4S.C7H14O2S/c1-6(13(5,10)11)7(9)12-8(2,3)4;1-6(2)10(8,9)7(3,4)5/h1H2,2-5H3;1H2,2-5H3
InChIKeyCRIUQSFHDBAWLZ-UHFFFAOYSA-N
MW368.52 g/mol
LogP2.62
Rot. Bonds3

About tert-butyl 2-methylsulfonylprop-2-enoate;2-methyl-2-prop-1-en-2-ylsulfonylpropane

tert-butyl 2-methylsulfonylprop-2-enoate;2-methyl-2-prop-1-en-2-ylsulfonylpropane (PubChem CID 90766669) has the molecular formula C15H28O6S2 and a molecular weight of 368.52 g/mol. Its IUPAC name is tert-butyl 2-methylsulfonylprop-2-enoate;2-methyl-2-prop-1-en-2-ylsulfonylpropane.

Molecular Properties

Compound Nametert-butyl 2-methylsulfonylprop-2-enoate;2-methyl-2-prop-1-en-2-ylsulfonylpropane
PubChem CID90766669
Molecular FormulaC15H28O6S2
Molecular Weight368.52 g/mol
Exact Mass368.13
IUPAC Nametert-butyl 2-methylsulfonylprop-2-enoate;2-methyl-2-prop-1-en-2-ylsulfonylpropane
SMILESC=C(C(=O)OC(C)(C)C)S(C)(=O)=O.C=C(C)S(=O)(=O)C(C)(C)C
InChIInChI=1S/C8H14O4S.C7H14O2S/c1-6(13(5,10)11)7(9)12-8(2,3)4;1-6(2)10(8,9)7(3,4)5/h1H2,2-5H3;1H2,2-5H3
InChIKeyCRIUQSFHDBAWLZ-UHFFFAOYSA-N
XLogP2.62
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-methylsulfonylprop-2-enoate;methyl 2-tert-butylsulfonylprop-2-enoate;2-methyl-2-prop-1-en-2-ylsulfonylpropane
CID 91278618
tert-butyl 2-[tert-butyl(dimethyl)-λ4-sulfanyl]-2-oxoacetate
CID 137452618
2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-ene-1-sulfonic acid
CID 87208629
ditert-butyl oxalate;hydrazine
CID 88669499
1-O-tert-butyl 2-O-chloro oxalate
CID 54089590
tert-butyl (2Z)-3-bromo-2-prop-1-en-2-ylpenta-2,4-dienoate
CID 170757348
tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate
CID 11267907
tert-butyl 2-(bromomethyl)prop-2-enoate
CID 10955115
3-O-tert-butyl 1-O-methyl 2-oxopropanedioate
CID 140731736
tert-butyl acetate
CID 159704758
potassium 2-[(2-methylpropan-2-yl)oxy]-2-oxoacetate
CID 75527807
(Z)-2-methyl-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate
CID 134894334

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methylsulfonylprop-2-enoate;2-methyl-2-prop-1-en-2-ylsulfonylpropane?
The IUPAC name of tert-butyl 2-methylsulfonylprop-2-enoate;2-methyl-2-prop-1-en-2-ylsulfonylpropane (CID 90766669) is tert-butyl 2-methylsulfonylprop-2-enoate;2-methyl-2-prop-1-en-2-ylsulfonylpropane.
What is the SMILES notation for tert-butyl 2-methylsulfonylprop-2-enoate;2-methyl-2-prop-1-en-2-ylsulfonylpropane?
The canonical SMILES for tert-butyl 2-methylsulfonylprop-2-enoate;2-methyl-2-prop-1-en-2-ylsulfonylpropane is C=C(C(=O)OC(C)(C)C)S(C)(=O)=O.C=C(C)S(=O)(=O)C(C)(C)C.
What is the InChIKey of tert-butyl 2-methylsulfonylprop-2-enoate;2-methyl-2-prop-1-en-2-ylsulfonylpropane?
The InChIKey is CRIUQSFHDBAWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S.C7H14O2S/c1-6(13(5,10)11)7(9)12-8(2,3)4;1-6(2)10(8,9)7(3,4)5/h1H2,2-5H3;1H2,2-5H3.
What are the key properties of tert-butyl 2-methylsulfonylprop-2-enoate;2-methyl-2-prop-1-en-2-ylsulfonylpropane?
tert-butyl 2-methylsulfonylprop-2-enoate;2-methyl-2-prop-1-en-2-ylsulfonylpropane has a molecular weight of 368.52 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methylsulfonylprop-2-enoate;2-methyl-2-prop-1-en-2-ylsulfonylpropane is sourced from PubChem (CID 90766669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).