cyclobuten-1-yl dihydrogen phosphate;phosphoric acid

C4H10O8P2 — CID 174826583

IUPACcyclobuten-1-yl dihydrogen phosphate;phosphoric acid
SMILESO=P(O)(O)O.O=P(O)(O)OC1=CCC1
InChIInChI=1S/C4H7O4P.H3O4P/c5-9(6,7)8-4-2-1-3-4;1-5(2,3)4/h2H,1,3H2,(H2,5,6,7);(H3,1,2,3,4)
InChIKeyISUIHGFIQIMRJC-UHFFFAOYSA-N
MW248.06 g/mol
LogP-0.16
Rot. Bonds2

About cyclobuten-1-yl dihydrogen phosphate;phosphoric acid

cyclobuten-1-yl dihydrogen phosphate;phosphoric acid (PubChem CID 174826583) has the molecular formula C4H10O8P2 and a molecular weight of 248.06 g/mol. Its IUPAC name is cyclobuten-1-yl dihydrogen phosphate;phosphoric acid.

Molecular Properties

Compound Namecyclobuten-1-yl dihydrogen phosphate;phosphoric acid
PubChem CID174826583
Molecular FormulaC4H10O8P2
Molecular Weight248.06 g/mol
Exact Mass247.99
IUPAC Namecyclobuten-1-yl dihydrogen phosphate;phosphoric acid
SMILESO=P(O)(O)O.O=P(O)(O)OC1=CCC1
InChIInChI=1S/C4H7O4P.H3O4P/c5-9(6,7)8-4-2-1-3-4;1-5(2,3)4/h2H,1,3H2,(H2,5,6,7);(H3,1,2,3,4)
InChIKeyISUIHGFIQIMRJC-UHFFFAOYSA-N
XLogP-0.16
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.06
LogP ≤ 5-0.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclobuten-1-yl dihydrogen phosphate;phosphoric acid?
The IUPAC name of cyclobuten-1-yl dihydrogen phosphate;phosphoric acid (CID 174826583) is cyclobuten-1-yl dihydrogen phosphate;phosphoric acid.
What is the SMILES notation for cyclobuten-1-yl dihydrogen phosphate;phosphoric acid?
The canonical SMILES for cyclobuten-1-yl dihydrogen phosphate;phosphoric acid is O=P(O)(O)O.O=P(O)(O)OC1=CCC1.
What is the InChIKey of cyclobuten-1-yl dihydrogen phosphate;phosphoric acid?
The InChIKey is ISUIHGFIQIMRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7O4P.H3O4P/c5-9(6,7)8-4-2-1-3-4;1-5(2,3)4/h2H,1,3H2,(H2,5,6,7);(H3,1,2,3,4).
What are the key properties of cyclobuten-1-yl dihydrogen phosphate;phosphoric acid?
cyclobuten-1-yl dihydrogen phosphate;phosphoric acid has a molecular weight of 248.06 g/mol, XLogP of -0.16, 2 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobuten-1-yl dihydrogen phosphate;phosphoric acid is sourced from PubChem (CID 174826583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).