[1-hydroxy-1-phosphono-2-(thiolan-1-ium-1-yl)ethyl]phosphonic acid

C6H15O7P2S+ — CID 23729899

IUPAC[1-hydroxy-1-phosphono-2-(thiolan-1-ium-1-yl)ethyl]phosphonic acid
SMILESO=P(O)(O)C(O)(C[S+]1CCCC1)P(=O)(O)O
InChIInChI=1S/C6H14O7P2S/c7-6(14(8,9)10,15(11,12)13)5-16-3-1-2-4-16/h7H,1-5H2,(H3-,8,9,10,11,12,13)/p+1
InChIKeyNIDQMEGMXOZVEY-UHFFFAOYSA-O
MW293.19 g/mol
LogP-0.60
Rot. Bonds4

About [1-hydroxy-1-phosphono-2-(thiolan-1-ium-1-yl)ethyl]phosphonic acid

[1-hydroxy-1-phosphono-2-(thiolan-1-ium-1-yl)ethyl]phosphonic acid (PubChem CID 23729899) has the molecular formula C6H15O7P2S+ and a molecular weight of 293.19 g/mol. Its IUPAC name is [1-hydroxy-1-phosphono-2-(thiolan-1-ium-1-yl)ethyl]phosphonic acid.

Molecular Properties

Compound Name[1-hydroxy-1-phosphono-2-(thiolan-1-ium-1-yl)ethyl]phosphonic acid
PubChem CID23729899
Molecular FormulaC6H15O7P2S+
Molecular Weight293.19 g/mol
Exact Mass293.00
IUPAC Name[1-hydroxy-1-phosphono-2-(thiolan-1-ium-1-yl)ethyl]phosphonic acid
SMILESO=P(O)(O)C(O)(C[S+]1CCCC1)P(=O)(O)O
InChIInChI=1S/C6H14O7P2S/c7-6(14(8,9)10,15(11,12)13)5-16-3-1-2-4-16/h7H,1-5H2,(H3-,8,9,10,11,12,13)/p+1
InChIKeyNIDQMEGMXOZVEY-UHFFFAOYSA-O
XLogP-0.60
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.19
LogP ≤ 5-0.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-1-phosphono-2-(thiolan-1-ium-1-yl)ethyl]phosphonic acid?
The IUPAC name of [1-hydroxy-1-phosphono-2-(thiolan-1-ium-1-yl)ethyl]phosphonic acid (CID 23729899) is [1-hydroxy-1-phosphono-2-(thiolan-1-ium-1-yl)ethyl]phosphonic acid.
What is the SMILES notation for [1-hydroxy-1-phosphono-2-(thiolan-1-ium-1-yl)ethyl]phosphonic acid?
The canonical SMILES for [1-hydroxy-1-phosphono-2-(thiolan-1-ium-1-yl)ethyl]phosphonic acid is O=P(O)(O)C(O)(C[S+]1CCCC1)P(=O)(O)O.
What is the InChIKey of [1-hydroxy-1-phosphono-2-(thiolan-1-ium-1-yl)ethyl]phosphonic acid?
The InChIKey is NIDQMEGMXOZVEY-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H14O7P2S/c7-6(14(8,9)10,15(11,12)13)5-16-3-1-2-4-16/h7H,1-5H2,(H3-,8,9,10,11,12,13)/p+1.
What are the key properties of [1-hydroxy-1-phosphono-2-(thiolan-1-ium-1-yl)ethyl]phosphonic acid?
[1-hydroxy-1-phosphono-2-(thiolan-1-ium-1-yl)ethyl]phosphonic acid has a molecular weight of 293.19 g/mol, XLogP of -0.60, 4 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-1-phosphono-2-(thiolan-1-ium-1-yl)ethyl]phosphonic acid is sourced from PubChem (CID 23729899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).