(3-thiophen-2-yl-4,5-dihydro-1,2-oxazol-5-yl)phosphonic acid

C7H8NO4PS — CID 3079453

IUPAC(3-thiophen-2-yl-4,5-dihydro-1,2-oxazol-5-yl)phosphonic acid
SMILESO=P(O)(O)C1CC(c2cccs2)=NO1
InChIInChI=1S/C7H8NO4PS/c9-13(10,11)7-4-5(8-12-7)6-2-1-3-14-6/h1-3,7H,4H2,(H2,9,10,11)
InChIKeyWDSMYWFWSRTOJZ-UHFFFAOYSA-N
MW233.18 g/mol
LogP1.38
Rot. Bonds2

About (3-thiophen-2-yl-4,5-dihydro-1,2-oxazol-5-yl)phosphonic acid

(3-thiophen-2-yl-4,5-dihydro-1,2-oxazol-5-yl)phosphonic acid (PubChem CID 3079453) has the molecular formula C7H8NO4PS and a molecular weight of 233.18 g/mol. Its IUPAC name is (3-thiophen-2-yl-4,5-dihydro-1,2-oxazol-5-yl)phosphonic acid.

Molecular Properties

Compound Name(3-thiophen-2-yl-4,5-dihydro-1,2-oxazol-5-yl)phosphonic acid
PubChem CID3079453
Molecular FormulaC7H8NO4PS
Molecular Weight233.18 g/mol
Exact Mass232.99
IUPAC Name(3-thiophen-2-yl-4,5-dihydro-1,2-oxazol-5-yl)phosphonic acid
SMILESO=P(O)(O)C1CC(c2cccs2)=NO1
InChIInChI=1S/C7H8NO4PS/c9-13(10,11)7-4-5(8-12-7)6-2-1-3-14-6/h1-3,7H,4H2,(H2,9,10,11)
InChIKeyWDSMYWFWSRTOJZ-UHFFFAOYSA-N
XLogP1.38
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.18
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-thiophen-2-yl-4,5-dihydro-1,2-oxazol-5-yl)phosphonic acid?
The IUPAC name of (3-thiophen-2-yl-4,5-dihydro-1,2-oxazol-5-yl)phosphonic acid (CID 3079453) is (3-thiophen-2-yl-4,5-dihydro-1,2-oxazol-5-yl)phosphonic acid.
What is the SMILES notation for (3-thiophen-2-yl-4,5-dihydro-1,2-oxazol-5-yl)phosphonic acid?
The canonical SMILES for (3-thiophen-2-yl-4,5-dihydro-1,2-oxazol-5-yl)phosphonic acid is O=P(O)(O)C1CC(c2cccs2)=NO1.
What is the InChIKey of (3-thiophen-2-yl-4,5-dihydro-1,2-oxazol-5-yl)phosphonic acid?
The InChIKey is WDSMYWFWSRTOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8NO4PS/c9-13(10,11)7-4-5(8-12-7)6-2-1-3-14-6/h1-3,7H,4H2,(H2,9,10,11).
What are the key properties of (3-thiophen-2-yl-4,5-dihydro-1,2-oxazol-5-yl)phosphonic acid?
(3-thiophen-2-yl-4,5-dihydro-1,2-oxazol-5-yl)phosphonic acid has a molecular weight of 233.18 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-thiophen-2-yl-4,5-dihydro-1,2-oxazol-5-yl)phosphonic acid is sourced from PubChem (CID 3079453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).