sodium (E)-1,4-dihydroxybut-2-ene-2-sulfonate

C4H7NaO5S — CID 138395207

IUPACsodium (E)-1,4-dihydroxybut-2-ene-2-sulfonate
SMILESO=S(=O)([O-])/C(=C/CO)CO.[Na+]
InChIInChI=1S/C4H8O5S.Na/c5-2-1-4(3-6)10(7,8)9;/h1,5-6H,2-3H2,(H,7,8,9);/q;+1/p-1/b4-1+;
InChIKeyABCMRFDMEWGWOG-DYVSEJHDSA-M
MW190.15 g/mol
LogP-4.60
Rot. Bonds3

About sodium (E)-1,4-dihydroxybut-2-ene-2-sulfonate

sodium (E)-1,4-dihydroxybut-2-ene-2-sulfonate (PubChem CID 138395207) has the molecular formula C4H7NaO5S and a molecular weight of 190.15 g/mol. Its IUPAC name is sodium (E)-1,4-dihydroxybut-2-ene-2-sulfonate.

Molecular Properties

Compound Namesodium (E)-1,4-dihydroxybut-2-ene-2-sulfonate
PubChem CID138395207
Molecular FormulaC4H7NaO5S
Molecular Weight190.15 g/mol
Exact Mass189.99
IUPAC Namesodium (E)-1,4-dihydroxybut-2-ene-2-sulfonate
SMILESO=S(=O)([O-])/C(=C/CO)CO.[Na+]
InChIInChI=1S/C4H8O5S.Na/c5-2-1-4(3-6)10(7,8)9;/h1,5-6H,2-3H2,(H,7,8,9);/q;+1/p-1/b4-1+;
InChIKeyABCMRFDMEWGWOG-DYVSEJHDSA-M
XLogP-4.60
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.15
LogP ≤ 5-4.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium (E)-1,4-dihydroxybut-2-ene-2-sulfonate?
The IUPAC name of sodium (E)-1,4-dihydroxybut-2-ene-2-sulfonate (CID 138395207) is sodium (E)-1,4-dihydroxybut-2-ene-2-sulfonate.
What is the SMILES notation for sodium (E)-1,4-dihydroxybut-2-ene-2-sulfonate?
The canonical SMILES for sodium (E)-1,4-dihydroxybut-2-ene-2-sulfonate is O=S(=O)([O-])/C(=C/CO)CO.[Na+].
What is the InChIKey of sodium (E)-1,4-dihydroxybut-2-ene-2-sulfonate?
The InChIKey is ABCMRFDMEWGWOG-DYVSEJHDSA-M. The full InChI is InChI=1S/C4H8O5S.Na/c5-2-1-4(3-6)10(7,8)9;/h1,5-6H,2-3H2,(H,7,8,9);/q;+1/p-1/b4-1+;.
What are the key properties of sodium (E)-1,4-dihydroxybut-2-ene-2-sulfonate?
sodium (E)-1,4-dihydroxybut-2-ene-2-sulfonate has a molecular weight of 190.15 g/mol, XLogP of -4.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-1,4-dihydroxybut-2-ene-2-sulfonate is sourced from PubChem (CID 138395207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).