[5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-1-phosphonopentyl]phosphonic acid

C13H18N2O11P2S — CID 46885685

IUPAC[5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-1-phosphonopentyl]phosphonic acid
SMILESO=P(O)(O)C(CCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)P(=O)(O)O
InChIInChI=1S/C13H18N2O11P2S/c16-15-13(29(23,24)10-6-2-1-3-7-10)12(14-26-15)25-9-5-4-8-11(27(17,18)19)28(20,21)22/h1-3,6-7,11H,4-5,8-9H2,(H2,17,18,19)(H2,20,21,22)
InChIKeyUUOOWCLJIBYCCS-UHFFFAOYSA-N
MW472.31 g/mol
LogP0.37
Rot. Bonds10

About [5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-1-phosphonopentyl]phosphonic acid

[5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-1-phosphonopentyl]phosphonic acid (PubChem CID 46885685) has the molecular formula C13H18N2O11P2S and a molecular weight of 472.31 g/mol. Its IUPAC name is [5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-1-phosphonopentyl]phosphonic acid.

Molecular Properties

Compound Name[5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-1-phosphonopentyl]phosphonic acid
PubChem CID46885685
Molecular FormulaC13H18N2O11P2S
Molecular Weight472.31 g/mol
Exact Mass472.01
IUPAC Name[5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-1-phosphonopentyl]phosphonic acid
SMILESO=P(O)(O)C(CCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)P(=O)(O)O
InChIInChI=1S/C13H18N2O11P2S/c16-15-13(29(23,24)10-6-2-1-3-7-10)12(14-26-15)25-9-5-4-8-11(27(17,18)19)28(20,21)22/h1-3,6-7,11H,4-5,8-9H2,(H2,17,18,19)(H2,20,21,22)
InChIKeyUUOOWCLJIBYCCS-UHFFFAOYSA-N
XLogP0.37
TPSA211.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.31
LogP ≤ 50.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-1-phosphonopentyl]phosphonic acid?
The IUPAC name of [5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-1-phosphonopentyl]phosphonic acid (CID 46885685) is [5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-1-phosphonopentyl]phosphonic acid.
What is the SMILES notation for [5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-1-phosphonopentyl]phosphonic acid?
The canonical SMILES for [5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-1-phosphonopentyl]phosphonic acid is O=P(O)(O)C(CCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)P(=O)(O)O.
What is the InChIKey of [5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-1-phosphonopentyl]phosphonic acid?
The InChIKey is UUOOWCLJIBYCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O11P2S/c16-15-13(29(23,24)10-6-2-1-3-7-10)12(14-26-15)25-9-5-4-8-11(27(17,18)19)28(20,21)22/h1-3,6-7,11H,4-5,8-9H2,(H2,17,18,19)(H2,20,21,22).
What are the key properties of [5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-1-phosphonopentyl]phosphonic acid?
[5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-1-phosphonopentyl]phosphonic acid has a molecular weight of 472.31 g/mol, XLogP of 0.37, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-1-phosphonopentyl]phosphonic acid is sourced from PubChem (CID 46885685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).