butane;(5-formylthiophen-2-yl)phosphonic acid

C9H15O4PS — CID 87418398

IUPACbutane;(5-formylthiophen-2-yl)phosphonic acid
SMILESCCCC.O=Cc1ccc(P(=O)(O)O)s1
InChIInChI=1S/C5H5O4PS.C4H10/c6-3-4-1-2-5(11-4)10(7,8)9;1-3-4-2/h1-3H,(H2,7,8,9);3-4H2,1-2H3
InChIKeyULXUFYFJGZRTQH-UHFFFAOYSA-N
MW250.26 g/mol
LogP2.17
Rot. Bonds3

About butane;(5-formylthiophen-2-yl)phosphonic acid

butane;(5-formylthiophen-2-yl)phosphonic acid (PubChem CID 87418398) has the molecular formula C9H15O4PS and a molecular weight of 250.26 g/mol. Its IUPAC name is butane;(5-formylthiophen-2-yl)phosphonic acid.

Molecular Properties

Compound Namebutane;(5-formylthiophen-2-yl)phosphonic acid
PubChem CID87418398
Molecular FormulaC9H15O4PS
Molecular Weight250.26 g/mol
Exact Mass250.04
IUPAC Namebutane;(5-formylthiophen-2-yl)phosphonic acid
SMILESCCCC.O=Cc1ccc(P(=O)(O)O)s1
InChIInChI=1S/C5H5O4PS.C4H10/c6-3-4-1-2-5(11-4)10(7,8)9;1-3-4-2/h1-3H,(H2,7,8,9);3-4H2,1-2H3
InChIKeyULXUFYFJGZRTQH-UHFFFAOYSA-N
XLogP2.17
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butane;(5-formylthiophen-2-yl)phosphonic acid?
The IUPAC name of butane;(5-formylthiophen-2-yl)phosphonic acid (CID 87418398) is butane;(5-formylthiophen-2-yl)phosphonic acid.
What is the SMILES notation for butane;(5-formylthiophen-2-yl)phosphonic acid?
The canonical SMILES for butane;(5-formylthiophen-2-yl)phosphonic acid is CCCC.O=Cc1ccc(P(=O)(O)O)s1.
What is the InChIKey of butane;(5-formylthiophen-2-yl)phosphonic acid?
The InChIKey is ULXUFYFJGZRTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5O4PS.C4H10/c6-3-4-1-2-5(11-4)10(7,8)9;1-3-4-2/h1-3H,(H2,7,8,9);3-4H2,1-2H3.
What are the key properties of butane;(5-formylthiophen-2-yl)phosphonic acid?
butane;(5-formylthiophen-2-yl)phosphonic acid has a molecular weight of 250.26 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;(5-formylthiophen-2-yl)phosphonic acid is sourced from PubChem (CID 87418398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).