sodium 1,4-dihydroxybutane-1,4-disulfonic acid

C4H10NaO8S2+ — CID 54599174

IUPACsodium 1,4-dihydroxybutane-1,4-disulfonic acid
SMILESO=S(=O)(O)C(O)CCC(O)S(=O)(=O)O.[Na+]
InChIInChI=1S/C4H10O8S2.Na/c5-3(13(7,8)9)1-2-4(6)14(10,11)12;/h3-6H,1-2H2,(H,7,8,9)(H,10,11,12);/q;+1
InChIKeyMRYSCKHISYTSHC-UHFFFAOYSA-N
MW273.24 g/mol
LogP-4.82
Rot. Bonds5

About sodium 1,4-dihydroxybutane-1,4-disulfonic acid

sodium 1,4-dihydroxybutane-1,4-disulfonic acid (PubChem CID 54599174) has the molecular formula C4H10NaO8S2+ and a molecular weight of 273.24 g/mol. Its IUPAC name is sodium 1,4-dihydroxybutane-1,4-disulfonic acid.

Molecular Properties

Compound Namesodium 1,4-dihydroxybutane-1,4-disulfonic acid
PubChem CID54599174
Molecular FormulaC4H10NaO8S2+
Molecular Weight273.24 g/mol
Exact Mass272.97
IUPAC Namesodium 1,4-dihydroxybutane-1,4-disulfonic acid
SMILESO=S(=O)(O)C(O)CCC(O)S(=O)(=O)O.[Na+]
InChIInChI=1S/C4H10O8S2.Na/c5-3(13(7,8)9)1-2-4(6)14(10,11)12;/h3-6H,1-2H2,(H,7,8,9)(H,10,11,12);/q;+1
InChIKeyMRYSCKHISYTSHC-UHFFFAOYSA-N
XLogP-4.82
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 5-4.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 1,4-dihydroxybutane-1,4-disulfonic acid?
The IUPAC name of sodium 1,4-dihydroxybutane-1,4-disulfonic acid (CID 54599174) is sodium 1,4-dihydroxybutane-1,4-disulfonic acid.
What is the SMILES notation for sodium 1,4-dihydroxybutane-1,4-disulfonic acid?
The canonical SMILES for sodium 1,4-dihydroxybutane-1,4-disulfonic acid is O=S(=O)(O)C(O)CCC(O)S(=O)(=O)O.[Na+].
What is the InChIKey of sodium 1,4-dihydroxybutane-1,4-disulfonic acid?
The InChIKey is MRYSCKHISYTSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O8S2.Na/c5-3(13(7,8)9)1-2-4(6)14(10,11)12;/h3-6H,1-2H2,(H,7,8,9)(H,10,11,12);/q;+1.
What are the key properties of sodium 1,4-dihydroxybutane-1,4-disulfonic acid?
sodium 1,4-dihydroxybutane-1,4-disulfonic acid has a molecular weight of 273.24 g/mol, XLogP of -4.82, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,4-dihydroxybutane-1,4-disulfonic acid is sourced from PubChem (CID 54599174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).