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

C4H10O8S2 — CID 21593

IUPAC1,4-dihydroxybutane-1,4-disulfonic acid
SMILESO=S(=O)(O)C(O)CCC(O)S(=O)(=O)O
InChIInChI=1S/C4H10O8S2/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)
InChIKeySBHPIPPMYYFSHJ-UHFFFAOYSA-N
MW250.25 g/mol
LogP-1.82
Rot. Bonds5

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

1,4-dihydroxybutane-1,4-disulfonic acid (PubChem CID 21593) has the molecular formula C4H10O8S2 and a molecular weight of 250.25 g/mol. Its IUPAC name is 1,4-dihydroxybutane-1,4-disulfonic acid.

Molecular Properties

Compound Name1,4-dihydroxybutane-1,4-disulfonic acid
PubChem CID21593
Molecular FormulaC4H10O8S2
Molecular Weight250.25 g/mol
Exact Mass249.98
IUPAC Name1,4-dihydroxybutane-1,4-disulfonic acid
SMILESO=S(=O)(O)C(O)CCC(O)S(=O)(=O)O
InChIInChI=1S/C4H10O8S2/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)
InChIKeySBHPIPPMYYFSHJ-UHFFFAOYSA-N
XLogP-1.82
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 5-1.82
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 1,4-dihydroxybutane-1,4-disulfonic acid?
The IUPAC name of 1,4-dihydroxybutane-1,4-disulfonic acid (CID 21593) is 1,4-dihydroxybutane-1,4-disulfonic acid.
What is the SMILES notation for 1,4-dihydroxybutane-1,4-disulfonic acid?
The canonical SMILES for 1,4-dihydroxybutane-1,4-disulfonic acid is O=S(=O)(O)C(O)CCC(O)S(=O)(=O)O.
What is the InChIKey of 1,4-dihydroxybutane-1,4-disulfonic acid?
The InChIKey is SBHPIPPMYYFSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O8S2/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).
What are the key properties of 1,4-dihydroxybutane-1,4-disulfonic acid?
1,4-dihydroxybutane-1,4-disulfonic acid has a molecular weight of 250.25 g/mol, XLogP of -1.82, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihydroxybutane-1,4-disulfonic acid is sourced from PubChem (CID 21593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).