4-[5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]butylphosphonic acid

C16H16BrO3PS3 — CID 58782880

IUPAC4-[5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]butylphosphonic acid
SMILESO=P(O)(O)CCCCc1ccc(-c2ccc(-c3ccc(Br)s3)s2)s1
InChIInChI=1S/C16H16BrO3PS3/c17-16-9-8-15(24-16)14-7-6-13(23-14)12-5-4-11(22-12)3-1-2-10-21(18,19)20/h4-9H,1-3,10H2,(H2,18,19,20)
InChIKeyIWUGUXOJVIZFBP-UHFFFAOYSA-N
MW463.38 g/mol
LogP6.47
Rot. Bonds7

About 4-[5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]butylphosphonic acid

4-[5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]butylphosphonic acid (PubChem CID 58782880) has the molecular formula C16H16BrO3PS3 and a molecular weight of 463.38 g/mol. Its IUPAC name is 4-[5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]butylphosphonic acid.

Molecular Properties

Compound Name4-[5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]butylphosphonic acid
PubChem CID58782880
Molecular FormulaC16H16BrO3PS3
Molecular Weight463.38 g/mol
Exact Mass461.92
IUPAC Name4-[5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]butylphosphonic acid
SMILESO=P(O)(O)CCCCc1ccc(-c2ccc(-c3ccc(Br)s3)s2)s1
InChIInChI=1S/C16H16BrO3PS3/c17-16-9-8-15(24-16)14-7-6-13(23-14)12-5-4-11(22-12)3-1-2-10-21(18,19)20/h4-9H,1-3,10H2,(H2,18,19,20)
InChIKeyIWUGUXOJVIZFBP-UHFFFAOYSA-N
XLogP6.47
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.38
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]butylphosphonic acid?
The IUPAC name of 4-[5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]butylphosphonic acid (CID 58782880) is 4-[5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]butylphosphonic acid.
What is the SMILES notation for 4-[5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]butylphosphonic acid?
The canonical SMILES for 4-[5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]butylphosphonic acid is O=P(O)(O)CCCCc1ccc(-c2ccc(-c3ccc(Br)s3)s2)s1.
What is the InChIKey of 4-[5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]butylphosphonic acid?
The InChIKey is IWUGUXOJVIZFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrO3PS3/c17-16-9-8-15(24-16)14-7-6-13(23-14)12-5-4-11(22-12)3-1-2-10-21(18,19)20/h4-9H,1-3,10H2,(H2,18,19,20).
What are the key properties of 4-[5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]butylphosphonic acid?
4-[5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]butylphosphonic acid has a molecular weight of 463.38 g/mol, XLogP of 6.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]butylphosphonic acid is sourced from PubChem (CID 58782880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).