2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-ene-1-sulfonic acid

C8H14O5S — CID 87208629

IUPAC2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-ene-1-sulfonic acid
SMILESC=C(CS(=O)(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C8H14O5S/c1-6(5-14(10,11)12)7(9)13-8(2,3)4/h1,5H2,2-4H3,(H,10,11,12)
InChIKeyWUFFYLSGUNFCMX-UHFFFAOYSA-N
MW222.26 g/mol
LogP0.77
Rot. Bonds3

About 2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-ene-1-sulfonic acid

2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-ene-1-sulfonic acid (PubChem CID 87208629) has the molecular formula C8H14O5S and a molecular weight of 222.26 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-ene-1-sulfonic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-ene-1-sulfonic acid
PubChem CID87208629
Molecular FormulaC8H14O5S
Molecular Weight222.26 g/mol
Exact Mass222.06
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-ene-1-sulfonic acid
SMILESC=C(CS(=O)(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C8H14O5S/c1-6(5-14(10,11)12)7(9)13-8(2,3)4/h1,5H2,2-4H3,(H,10,11,12)
InChIKeyWUFFYLSGUNFCMX-UHFFFAOYSA-N
XLogP0.77
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(bromomethyl)prop-2-enoate
CID 10955115
tert-butyl 2-methylidene-5-oxopentanoate
CID 177437390
tert-butyl 5-amino-2-methylidenepentanoate;hydrofluoride
CID 88512877
tert-butyl 2-(2,2-dimethylpropoxymethoxymethyl)prop-2-enoate
CID 89381483
tert-butyl 2-(trimethylsilylmethyl)prop-2-enoate;2-(trimethylsilylmethyl)prop-2-enoic acid
CID 161226856
1,1-difluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]prop-2-enoyloxy]ethanesulfonic acid
CID 90328379
tert-butyl 2,4-dimethylideneoctanoate
CID 13171544
tert-butyl 2-[(dimethylamino)methyl]prop-2-enoate;2-[(dimethylamino)methyl]prop-2-enoic acid;hydrochloride
CID 160901574
tert-butyl 6-ethyl-2-methylideneoctanoate
CID 139878486
ditert-butyl oxalate;hydrazine
CID 88669499
prop-2-ene-1,2-disulfonic acid
CID 87689860
tert-butyl 4,4,4-trifluoro-3-hydroxy-2-methylidenebutanoate
CID 178152991

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-ene-1-sulfonic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-ene-1-sulfonic acid (CID 87208629) is 2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-ene-1-sulfonic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-ene-1-sulfonic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-ene-1-sulfonic acid is C=C(CS(=O)(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-ene-1-sulfonic acid?
The InChIKey is WUFFYLSGUNFCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5S/c1-6(5-14(10,11)12)7(9)13-8(2,3)4/h1,5H2,2-4H3,(H,10,11,12).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-ene-1-sulfonic acid?
2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-ene-1-sulfonic acid has a molecular weight of 222.26 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-ene-1-sulfonic acid is sourced from PubChem (CID 87208629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).