2-(hydroxymethyl)butane-1,4-diol;2-hydroxy-2-sulfoacetic acid;tris(2-methylprop-2-enoic acid)

C19H34O15S — CID 174401963

About 2-(hydroxymethyl)butane-1,4-diol;2-hydroxy-2-sulfoacetic acid;tris(2-methylprop-2-enoic acid)

2-(hydroxymethyl)butane-1,4-diol;2-hydroxy-2-sulfoacetic acid;tris(2-methylprop-2-enoic acid) (PubChem CID 174401963) has the molecular formula C19H34O15S and a molecular weight of 534.53 g/mol. Its IUPAC name is 2-(hydroxymethyl)butane-1,4-diol;2-hydroxy-2-sulfoacetic acid;tris(2-methylprop-2-enoic acid).

Molecular Properties

• Compound Name: 2-(hydroxymethyl)butane-1,4-diol;2-hydroxy-2-sulfoacetic acid;tris(2-methylprop-2-enoic acid)
• PubChem CID: 174401963
• Molecular Formula: C19H34O15S
• Molecular Weight: 534.53 g/mol
• Exact Mass: 534.16
• IUPAC Name: 2-(hydroxymethyl)butane-1,4-diol;2-hydroxy-2-sulfoacetic acid;tris(2-methylprop-2-enoic acid)
• SMILES: C=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.O=C(O)C(O)S(=O)(=O)O.OCCC(CO)CO
• InChI: InChI=1S/C5H12O3.3C4H6O2.C2H4O6S/c6-2-1-5(3-7)4-8;3*1-3(2)4(5)6;3-1(4)2(5)9(6,7)8/h5-8H,1-4H2;3*1H2,2H3,(H,5,6);2,5H,(H,3,4)(H,6,7,8)
• InChIKey: ZEEAOFLRLDZCFZ-UHFFFAOYSA-N
• XLogP: -0.81
• TPSA: 284.49 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.53
LogP ≤ 5	-0.81
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)butane-1,4-diol;2-hydroxy-2-sulfoacetic acid;tris(2-methylprop-2-enoic acid)?

The IUPAC name of 2-(hydroxymethyl)butane-1,4-diol;2-hydroxy-2-sulfoacetic acid;tris(2-methylprop-2-enoic acid) (CID 174401963) is 2-(hydroxymethyl)butane-1,4-diol;2-hydroxy-2-sulfoacetic acid;tris(2-methylprop-2-enoic acid).

What is the SMILES notation for 2-(hydroxymethyl)butane-1,4-diol;2-hydroxy-2-sulfoacetic acid;tris(2-methylprop-2-enoic acid)?

The canonical SMILES for 2-(hydroxymethyl)butane-1,4-diol;2-hydroxy-2-sulfoacetic acid;tris(2-methylprop-2-enoic acid) is C=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.O=C(O)C(O)S(=O)(=O)O.OCCC(CO)CO.

What is the InChIKey of 2-(hydroxymethyl)butane-1,4-diol;2-hydroxy-2-sulfoacetic acid;tris(2-methylprop-2-enoic acid)?

The InChIKey is ZEEAOFLRLDZCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O3.3C4H6O2.C2H4O6S/c6-2-1-5(3-7)4-8;3*1-3(2)4(5)6;3-1(4)2(5)9(6,7)8/h5-8H,1-4H2;3*1H2,2H3,(H,5,6);2,5H,(H,3,4)(H,6,7,8).

What are the key properties of 2-(hydroxymethyl)butane-1,4-diol;2-hydroxy-2-sulfoacetic acid;tris(2-methylprop-2-enoic acid)?

2-(hydroxymethyl)butane-1,4-diol;2-hydroxy-2-sulfoacetic acid;tris(2-methylprop-2-enoic acid) has a molecular weight of 534.53 g/mol, XLogP of -0.81, 9 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(hydroxymethyl)butane-1,4-diol;2-hydroxy-2-sulfoacetic acid;tris(2-methylprop-2-enoic acid) is sourced from PubChem (CID 174401963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).