propan-2-yl prop-2-enoate;2-sulfoacetic acid

C8H14O7S — CID 175284607

IUPACpropan-2-yl prop-2-enoate;2-sulfoacetic acid
SMILESC=CC(=O)OC(C)C.O=C(O)CS(=O)(=O)O
InChIInChI=1S/C6H10O2.C2H4O5S/c1-4-6(7)8-5(2)3;3-2(4)1-8(5,6)7/h4-5H,1H2,2-3H3;1H2,(H,3,4)(H,5,6,7)
InChIKeyRADZMLLYRFIHES-UHFFFAOYSA-N
MW254.26 g/mol
LogP0.08
Rot. Bonds4

About propan-2-yl prop-2-enoate;2-sulfoacetic acid

propan-2-yl prop-2-enoate;2-sulfoacetic acid (PubChem CID 175284607) has the molecular formula C8H14O7S and a molecular weight of 254.26 g/mol. Its IUPAC name is propan-2-yl prop-2-enoate;2-sulfoacetic acid.

Molecular Properties

Compound Namepropan-2-yl prop-2-enoate;2-sulfoacetic acid
PubChem CID175284607
Molecular FormulaC8H14O7S
Molecular Weight254.26 g/mol
Exact Mass254.05
IUPAC Namepropan-2-yl prop-2-enoate;2-sulfoacetic acid
SMILESC=CC(=O)OC(C)C.O=C(O)CS(=O)(=O)O
InChIInChI=1S/C6H10O2.C2H4O5S/c1-4-6(7)8-5(2)3;3-2(4)1-8(5,6)7/h4-5H,1H2,2-3H3;1H2,(H,3,4)(H,5,6,7)
InChIKeyRADZMLLYRFIHES-UHFFFAOYSA-N
XLogP0.08
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

ethane;2-sulfoacetic acid
CID 87201731
propan-2-yl prop-2-enoate;propyl prop-2-enoate
CID 19001097
azane;2-sulfoacetic acid
CID 131882326
[2-methyl-3-prop-2-enoyloxy-2-(1-prop-2-enoyloxyethyl)butanoyl]oxymethanesulfonic acid
CID 141499151
3-ethenoxybutan-2-yl prop-2-enoate
CID 141368584
4-prop-2-enoyloxypentanoic acid
CID 87568780
disodium;hydride;2-sulfoacetic acid
CID 173199775
1-sulfamoylethyl prop-2-enoate
CID 19880963
1-(1-prop-2-enoyloxyethoxy)ethyl prop-2-enoate
CID 18008699
6-(1-prop-2-enoyloxyethyl)-7-sulfooctanoic acid
CID 174802837
1-(dimethylamino)ethyl prop-2-enoate;ethyl hydrogen sulfate
CID 174549517
4-prop-2-enoyloxyhexane-1-sulfonic acid
CID 154020231

Frequently Asked Questions

What is the IUPAC name of propan-2-yl prop-2-enoate;2-sulfoacetic acid?
The IUPAC name of propan-2-yl prop-2-enoate;2-sulfoacetic acid (CID 175284607) is propan-2-yl prop-2-enoate;2-sulfoacetic acid.
What is the SMILES notation for propan-2-yl prop-2-enoate;2-sulfoacetic acid?
The canonical SMILES for propan-2-yl prop-2-enoate;2-sulfoacetic acid is C=CC(=O)OC(C)C.O=C(O)CS(=O)(=O)O.
What is the InChIKey of propan-2-yl prop-2-enoate;2-sulfoacetic acid?
The InChIKey is RADZMLLYRFIHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2.C2H4O5S/c1-4-6(7)8-5(2)3;3-2(4)1-8(5,6)7/h4-5H,1H2,2-3H3;1H2,(H,3,4)(H,5,6,7).
What are the key properties of propan-2-yl prop-2-enoate;2-sulfoacetic acid?
propan-2-yl prop-2-enoate;2-sulfoacetic acid has a molecular weight of 254.26 g/mol, XLogP of 0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl prop-2-enoate;2-sulfoacetic acid is sourced from PubChem (CID 175284607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).