1,2-dihydroxy-3-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid

C7H12O7S — CID 23513163

IUPAC1,2-dihydroxy-3-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid
SMILESC=C(C)C(=O)OCC(O)C(O)S(=O)(=O)O
InChIInChI=1S/C7H12O7S/c1-4(2)6(9)14-3-5(8)7(10)15(11,12)13/h5,7-8,10H,1,3H2,2H3,(H,11,12,13)
InChIKeyCRUUZGAHKJQNLY-UHFFFAOYSA-N
MW240.23 g/mol
LogP-1.33
Rot. Bonds5

About 1,2-dihydroxy-3-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid

1,2-dihydroxy-3-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid (PubChem CID 23513163) has the molecular formula C7H12O7S and a molecular weight of 240.23 g/mol. Its IUPAC name is 1,2-dihydroxy-3-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name1,2-dihydroxy-3-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid
PubChem CID23513163
Molecular FormulaC7H12O7S
Molecular Weight240.23 g/mol
Exact Mass240.03
IUPAC Name1,2-dihydroxy-3-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid
SMILESC=C(C)C(=O)OCC(O)C(O)S(=O)(=O)O
InChIInChI=1S/C7H12O7S/c1-4(2)6(9)14-3-5(8)7(10)15(11,12)13/h5,7-8,10H,1,3H2,2H3,(H,11,12,13)
InChIKeyCRUUZGAHKJQNLY-UHFFFAOYSA-N
XLogP-1.33
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 5-1.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

2,3-dihydroxybutyl 2-methylprop-2-enoate
CID 22149440
[3-hydroxy-2-methyl-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 19428941
[(2S)-2-hydroxy-2-(2-methylprop-2-enoyloxy)ethyl] 2-methylprop-2-enoate
CID 88713969
butane-1,4-diol;2-hydroxypropyl 2-methylprop-2-enoate
CID 87278867
[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] 2-methylprop-2-enoate
CID 87643984
4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propanoyl]oxybutane-2-sulfonic acid
CID 118002454
2-hydroxypropyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 87196210
(2-hydroxy-3-methoxypropyl) 2-methylprop-2-enoate
CID 15315335
[3-methoxy-2-(methoxymethyl)propyl] 2-methylprop-2-enoate
CID 58701380
2,3-dimethylbutyl 2-methylprop-2-enoate
CID 18361655
[3-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 19428981
(2-hydroxy-3-methoxycarbonyloxypropyl) 2-methylprop-2-enoate
CID 139917348

Frequently Asked Questions

What is the IUPAC name of 1,2-dihydroxy-3-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid?
The IUPAC name of 1,2-dihydroxy-3-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid (CID 23513163) is 1,2-dihydroxy-3-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid.
What is the SMILES notation for 1,2-dihydroxy-3-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid?
The canonical SMILES for 1,2-dihydroxy-3-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid is C=C(C)C(=O)OCC(O)C(O)S(=O)(=O)O.
What is the InChIKey of 1,2-dihydroxy-3-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid?
The InChIKey is CRUUZGAHKJQNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O7S/c1-4(2)6(9)14-3-5(8)7(10)15(11,12)13/h5,7-8,10H,1,3H2,2H3,(H,11,12,13).
What are the key properties of 1,2-dihydroxy-3-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid?
1,2-dihydroxy-3-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid has a molecular weight of 240.23 g/mol, XLogP of -1.33, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydroxy-3-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid is sourced from PubChem (CID 23513163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).