1,3-dihydroxybutane-1,4-disulfonic acid

C4H10O8S2 — CID 90795169

IUPAC1,3-dihydroxybutane-1,4-disulfonic acid
SMILESO=S(=O)(O)CC(O)CC(O)S(=O)(=O)O
InChIInChI=1S/C4H10O8S2/c5-3(2-13(7,8)9)1-4(6)14(10,11)12/h3-6H,1-2H2,(H,7,8,9)(H,10,11,12)
InChIKeyKMHNEFFIUCWTLT-UHFFFAOYSA-N
MW250.25 g/mol
LogP-2.17
Rot. Bonds5

About 1,3-dihydroxybutane-1,4-disulfonic acid

1,3-dihydroxybutane-1,4-disulfonic acid (PubChem CID 90795169) has the molecular formula C4H10O8S2 and a molecular weight of 250.25 g/mol. Its IUPAC name is 1,3-dihydroxybutane-1,4-disulfonic acid.

Molecular Properties

Compound Name1,3-dihydroxybutane-1,4-disulfonic acid
PubChem CID90795169
Molecular FormulaC4H10O8S2
Molecular Weight250.25 g/mol
Exact Mass249.98
IUPAC Name1,3-dihydroxybutane-1,4-disulfonic acid
SMILESO=S(=O)(O)CC(O)CC(O)S(=O)(=O)O
InChIInChI=1S/C4H10O8S2/c5-3(2-13(7,8)9)1-4(6)14(10,11)12/h3-6H,1-2H2,(H,7,8,9)(H,10,11,12)
InChIKeyKMHNEFFIUCWTLT-UHFFFAOYSA-N
XLogP-2.17
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 ≤ 5-2.17
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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Related Compounds

CID 162308641
CID 162308641
sodium;1,3-dihydroxypropane-1,3-disulfonic acid;hydride
CID 173490221
(2R)-3-amino-2-hydroxypropane-1-sulfonic acid
CID 154444546
sodium 3-chloro-2-hydroxypropane-1-sulfonic acid
CID 19438256
sodium;3-chloro-2-hydroxypropane-1-sulfonic acid;hydride
CID 173003545
6-chloro-2-hydroxyhexane-1-sulfonic acid
CID 166059321
3-(diaminomethylideneamino)-2-hydroxypropane-1-sulfonic acid
CID 87622109
2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid;dihydrate
CID 18528807
2-hydroxy-3-(1-hydroxybutylamino)propane-1-sulfonic acid
CID 88585219
2-methylbutane-1,4-disulfonic acid
CID 23460781
CID 87204647
CID 87204647
2-hydroxy-3-pyrrolidin-1-ylpropane-1-sulfonic acid
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Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxybutane-1,4-disulfonic acid?
The IUPAC name of 1,3-dihydroxybutane-1,4-disulfonic acid (CID 90795169) is 1,3-dihydroxybutane-1,4-disulfonic acid.
What is the SMILES notation for 1,3-dihydroxybutane-1,4-disulfonic acid?
The canonical SMILES for 1,3-dihydroxybutane-1,4-disulfonic acid is O=S(=O)(O)CC(O)CC(O)S(=O)(=O)O.
What is the InChIKey of 1,3-dihydroxybutane-1,4-disulfonic acid?
The InChIKey is KMHNEFFIUCWTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O8S2/c5-3(2-13(7,8)9)1-4(6)14(10,11)12/h3-6H,1-2H2,(H,7,8,9)(H,10,11,12).
What are the key properties of 1,3-dihydroxybutane-1,4-disulfonic acid?
1,3-dihydroxybutane-1,4-disulfonic acid has a molecular weight of 250.25 g/mol, XLogP of -2.17, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxybutane-1,4-disulfonic acid is sourced from PubChem (CID 90795169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).