pentane-1,5-disulfonic acid;hydrate

C5H14O7S2 — CID 133062445

IUPACpentane-1,5-disulfonic acid;hydrate
SMILESO.O=S(=O)(O)CCCCCS(=O)(=O)O
InChIInChI=1S/C5H12O6S2.H2O/c6-12(7,8)4-2-1-3-5-13(9,10)11;/h1-5H2,(H,6,7,8)(H,9,10,11);1H2
InChIKeyXSIJQIUDCNAXPL-UHFFFAOYSA-N
MW250.29 g/mol
LogP-0.89
Rot. Bonds6

About pentane-1,5-disulfonic acid;hydrate

pentane-1,5-disulfonic acid;hydrate (PubChem CID 133062445) has the molecular formula C5H14O7S2 and a molecular weight of 250.29 g/mol. Its IUPAC name is pentane-1,5-disulfonic acid;hydrate.

Molecular Properties

Compound Namepentane-1,5-disulfonic acid;hydrate
PubChem CID133062445
Molecular FormulaC5H14O7S2
Molecular Weight250.29 g/mol
Exact Mass250.02
IUPAC Namepentane-1,5-disulfonic acid;hydrate
SMILESO.O=S(=O)(O)CCCCCS(=O)(=O)O
InChIInChI=1S/C5H12O6S2.H2O/c6-12(7,8)4-2-1-3-5-13(9,10)11;/h1-5H2,(H,6,7,8)(H,9,10,11);1H2
InChIKeyXSIJQIUDCNAXPL-UHFFFAOYSA-N
XLogP-0.89
TPSA140.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

octane-1,8-disulfonic acid
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sodium;hydride;octadecane-1,18-disulfonic acid
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strontium;hexane-1,6-disulfonic acid;hydride
CID 173065455
butane-1,4-disulfonic acid;ethene
CID 173210763
16-hydroxyhexadecane-1-sulfonic acid
CID 19978840
18-hydroxyoctadecane-1-sulfonic acid
CID 22372907
decane-1-sulfonic acid
CID 157391186
14-bromotetradecane-1-sulfonic acid
CID 176903761
12-fluorododecane-1-sulfonic acid
CID 122480998
CID 88853027
CID 88853027
copper;dodecane-1-sulfonic acid
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Frequently Asked Questions

What is the IUPAC name of pentane-1,5-disulfonic acid;hydrate?
The IUPAC name of pentane-1,5-disulfonic acid;hydrate (CID 133062445) is pentane-1,5-disulfonic acid;hydrate.
What is the SMILES notation for pentane-1,5-disulfonic acid;hydrate?
The canonical SMILES for pentane-1,5-disulfonic acid;hydrate is O.O=S(=O)(O)CCCCCS(=O)(=O)O.
What is the InChIKey of pentane-1,5-disulfonic acid;hydrate?
The InChIKey is XSIJQIUDCNAXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O6S2.H2O/c6-12(7,8)4-2-1-3-5-13(9,10)11;/h1-5H2,(H,6,7,8)(H,9,10,11);1H2.
What are the key properties of pentane-1,5-disulfonic acid;hydrate?
pentane-1,5-disulfonic acid;hydrate has a molecular weight of 250.29 g/mol, XLogP of -0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentane-1,5-disulfonic acid;hydrate is sourced from PubChem (CID 133062445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).