sodium 1,4-dihydroxybut-2-ene-1-sulfonate

C4H7NaO5S — CID 175496103

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

About sodium 1,4-dihydroxybut-2-ene-1-sulfonate

sodium 1,4-dihydroxybut-2-ene-1-sulfonate (PubChem CID 175496103) has the molecular formula C4H7NaO5S and a molecular weight of 190.15 g/mol. Its IUPAC name is sodium 1,4-dihydroxybut-2-ene-1-sulfonate.

Molecular Properties

Compound Namesodium 1,4-dihydroxybut-2-ene-1-sulfonate
PubChem CID175496103
Molecular FormulaC4H7NaO5S
Molecular Weight190.15 g/mol
Exact Mass189.99
IUPAC Namesodium 1,4-dihydroxybut-2-ene-1-sulfonate
SMILESO=S(=O)([O-])C(O)C=CCO.[Na+]
InChIInChI=1S/C4H8O5S.Na/c5-3-1-2-4(6)10(7,8)9;/h1-2,4-6H,3H2,(H,7,8,9);/q;+1/p-1
InChIKeyPCAUFPOULPFKCY-UHFFFAOYSA-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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Hydroxysulfolene
CID 129786313
2-Butene-2-sulfonic acid, 1,4-dihydroxy-, sodium salt (1:1)
CID 23695353
1,4-Dihydroxybut-2-ene-2-sulfonic acid
CID 3034793
2-butene-2-sulfonic acid, 1,4-dihydroxy-, monosodium salt
CID 71437701
Sodium 1,4-dihydroxybut-2-ene-2-sulfonate
CID 138395207
(E)-1,4-dihydroxybut-2-ene-2-sulfonic acid
CID 107518
Prop-2-enyl 2-hydroxyethanesulfonate
CID 18386425
1-Hydroxyprop-2-ene-1-sulfonic acid
CID 18539713
Sodium 1-hydroxyprop-2-ene-1-sulfonate
CID 20689591
Prop-2-enyl 3-hydroxypropane-1-sulfonate
CID 22025796
Sodium 2-hydroxybut-3-ene-1-sulfonate
CID 23715556
4-Hydroxybut-2-ene-1-sulfonic acid
CID 57052787

Frequently Asked Questions

What is the IUPAC name of sodium 1,4-dihydroxybut-2-ene-1-sulfonate?
The IUPAC name of sodium 1,4-dihydroxybut-2-ene-1-sulfonate (CID 175496103) is sodium 1,4-dihydroxybut-2-ene-1-sulfonate.
What is the SMILES notation for sodium 1,4-dihydroxybut-2-ene-1-sulfonate?
The canonical SMILES for sodium 1,4-dihydroxybut-2-ene-1-sulfonate is O=S(=O)([O-])C(O)C=CCO.[Na+].
What is the InChIKey of sodium 1,4-dihydroxybut-2-ene-1-sulfonate?
The InChIKey is PCAUFPOULPFKCY-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H8O5S.Na/c5-3-1-2-4(6)10(7,8)9;/h1-2,4-6H,3H2,(H,7,8,9);/q;+1/p-1.
What are the key properties of sodium 1,4-dihydroxybut-2-ene-1-sulfonate?
sodium 1,4-dihydroxybut-2-ene-1-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 1,4-dihydroxybut-2-ene-1-sulfonate is sourced from PubChem (CID 175496103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).