5-hydroxy-5,5-diphosphonopentane-1-sulfonic acid

C5H14O10P2S — CID 19091195

IUPAC5-hydroxy-5,5-diphosphonopentane-1-sulfonic acid
SMILESO=P(O)(O)C(O)(CCCCS(=O)(=O)O)P(=O)(O)O
InChIInChI=1S/C5H14O10P2S/c6-5(16(7,8)9,17(10,11)12)3-1-2-4-18(13,14)15/h6H,1-4H2,(H2,7,8,9)(H2,10,11,12)(H,13,14,15)
InChIKeyKPMFOXPKOBKKQN-UHFFFAOYSA-N
MW328.17 g/mol
LogP-0.95
Rot. Bonds7

About 5-hydroxy-5,5-diphosphonopentane-1-sulfonic acid

5-hydroxy-5,5-diphosphonopentane-1-sulfonic acid (PubChem CID 19091195) has the molecular formula C5H14O10P2S and a molecular weight of 328.17 g/mol. Its IUPAC name is 5-hydroxy-5,5-diphosphonopentane-1-sulfonic acid.

Molecular Properties

Compound Name5-hydroxy-5,5-diphosphonopentane-1-sulfonic acid
PubChem CID19091195
Molecular FormulaC5H14O10P2S
Molecular Weight328.17 g/mol
Exact Mass327.98
IUPAC Name5-hydroxy-5,5-diphosphonopentane-1-sulfonic acid
SMILESO=P(O)(O)C(O)(CCCCS(=O)(=O)O)P(=O)(O)O
InChIInChI=1S/C5H14O10P2S/c6-5(16(7,8)9,17(10,11)12)3-1-2-4-18(13,14)15/h6H,1-4H2,(H2,7,8,9)(H2,10,11,12)(H,13,14,15)
InChIKeyKPMFOXPKOBKKQN-UHFFFAOYSA-N
XLogP-0.95
TPSA189.66 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.17
LogP ≤ 5-0.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-hydroxy-5,5-diphosphonopentane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tetrasodium;(1,12-dihydroxy-12,12-diphosphonato-1-phosphonododecyl)phosphonic acid
CID 102068584
(1-dimethylphosphoryl-1,6-dihydroxy-6,6-diphosphonohexyl)phosphonic acid
CID 146589445
(1-hydroxy-1-phosphonohenicosyl)phosphonic acid
CID 57218930
calcium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride
CID 173126792
octane-1,8-disulfonic acid
CID 18172926
disodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride
CID 172998840
7,7,7-trifluoroheptane-1-sulfonic acid
CID 134206344
[6-(tert-butylamino)-1-hydroxy-1-phosphonohexyl]phosphonic acid
CID 167049994
tetrasodium;hydride;tetrakis((1-hydroxy-1-phosphonononyl)phosphonic acid)
CID 173412899
pentane-1,5-disulfonic acid;hydrate
CID 133062445
butane-1,4-disulfonic acid;ethene
CID 173210763
(10-hydroxy-10,10-diphosphonodecyl)-trimethylazanium
CID 157356685

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-5,5-diphosphonopentane-1-sulfonic acid?
The IUPAC name of 5-hydroxy-5,5-diphosphonopentane-1-sulfonic acid (CID 19091195) is 5-hydroxy-5,5-diphosphonopentane-1-sulfonic acid.
What is the SMILES notation for 5-hydroxy-5,5-diphosphonopentane-1-sulfonic acid?
The canonical SMILES for 5-hydroxy-5,5-diphosphonopentane-1-sulfonic acid is O=P(O)(O)C(O)(CCCCS(=O)(=O)O)P(=O)(O)O.
What is the InChIKey of 5-hydroxy-5,5-diphosphonopentane-1-sulfonic acid?
The InChIKey is KPMFOXPKOBKKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H14O10P2S/c6-5(16(7,8)9,17(10,11)12)3-1-2-4-18(13,14)15/h6H,1-4H2,(H2,7,8,9)(H2,10,11,12)(H,13,14,15).
What are the key properties of 5-hydroxy-5,5-diphosphonopentane-1-sulfonic acid?
5-hydroxy-5,5-diphosphonopentane-1-sulfonic acid has a molecular weight of 328.17 g/mol, XLogP of -0.95, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-5,5-diphosphonopentane-1-sulfonic acid is sourced from PubChem (CID 19091195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).