1-but-2-enoyloxy-2-hydroxypropane-1-sulfonic acid

C7H12O6S — CID 140981777

IUPAC1-but-2-enoyloxy-2-hydroxypropane-1-sulfonic acid
SMILESCC=CC(=O)OC(C(C)O)S(=O)(=O)O
InChIInChI=1S/C7H12O6S/c1-3-4-6(9)13-7(5(2)8)14(10,11)12/h3-5,7-8H,1-2H3,(H,10,11,12)
InChIKeyBEAVUJZKNKXPCL-UHFFFAOYSA-N
MW224.23 g/mol
LogP-0.30
Rot. Bonds4

About 1-but-2-enoyloxy-2-hydroxypropane-1-sulfonic acid

1-but-2-enoyloxy-2-hydroxypropane-1-sulfonic acid (PubChem CID 140981777) has the molecular formula C7H12O6S and a molecular weight of 224.23 g/mol. Its IUPAC name is 1-but-2-enoyloxy-2-hydroxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1-but-2-enoyloxy-2-hydroxypropane-1-sulfonic acid
PubChem CID140981777
Molecular FormulaC7H12O6S
Molecular Weight224.23 g/mol
Exact Mass224.04
IUPAC Name1-but-2-enoyloxy-2-hydroxypropane-1-sulfonic acid
SMILESCC=CC(=O)OC(C(C)O)S(=O)(=O)O
InChIInChI=1S/C7H12O6S/c1-3-4-6(9)13-7(5(2)8)14(10,11)12/h3-5,7-8H,1-2H3,(H,10,11,12)
InChIKeyBEAVUJZKNKXPCL-UHFFFAOYSA-N
XLogP-0.30
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 5-0.30
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

3-[(E)-but-2-enoyl]oxybutan-2-yl (E)-but-2-enoate
CID 101312230
1-sulfanylethyl but-2-enoate
CID 173263515
[(E)-pent-3-en-2-yl] (E)-but-2-enoate
CID 14910863
lithium;3-but-2-enoyloxy-2-methylpropanoic acid;propane-2-sulfonic acid
CID 174803163
3-methylpentan-2-yl but-2-enoate
CID 86762558
1,1,1-trifluoropropan-2-yl but-2-enoate
CID 174544413
1,3-dihydroxypropan-2-yl but-2-enoate
CID 151832550
1-but-2-enoyloxyethyl-diethyl-(2-hydroxypropyl)azanium bromide
CID 141499150
[3-[(3-but-2-enoyloxy-2-hydroxypropyl)-propan-2-ylamino]-2-hydroxypropyl] but-2-enoate
CID 141067910
[2-[(Z)-but-2-enoyl]oxy-3-hydroxypropyl] (Z)-but-2-enoate
CID 101312211
1-(2-methylprop-2-enoyloxy)ethyl but-2-enoate
CID 173400140
[3-[2-(3-but-2-enoyloxy-3-hydroxypropoxy)ethoxy]-1-hydroxypropyl] but-2-enoate
CID 57061220

Frequently Asked Questions

What is the IUPAC name of 1-but-2-enoyloxy-2-hydroxypropane-1-sulfonic acid?
The IUPAC name of 1-but-2-enoyloxy-2-hydroxypropane-1-sulfonic acid (CID 140981777) is 1-but-2-enoyloxy-2-hydroxypropane-1-sulfonic acid.
What is the SMILES notation for 1-but-2-enoyloxy-2-hydroxypropane-1-sulfonic acid?
The canonical SMILES for 1-but-2-enoyloxy-2-hydroxypropane-1-sulfonic acid is CC=CC(=O)OC(C(C)O)S(=O)(=O)O.
What is the InChIKey of 1-but-2-enoyloxy-2-hydroxypropane-1-sulfonic acid?
The InChIKey is BEAVUJZKNKXPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O6S/c1-3-4-6(9)13-7(5(2)8)14(10,11)12/h3-5,7-8H,1-2H3,(H,10,11,12).
What are the key properties of 1-but-2-enoyloxy-2-hydroxypropane-1-sulfonic acid?
1-but-2-enoyloxy-2-hydroxypropane-1-sulfonic acid has a molecular weight of 224.23 g/mol, XLogP of -0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-enoyloxy-2-hydroxypropane-1-sulfonic acid is sourced from PubChem (CID 140981777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).