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

C16H17O3PS3 — CID 58782883

IUPAC4-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]butylphosphonic acid
SMILESO=P(O)(O)CCCCc1ccc(-c2ccc(-c3cccs3)s2)s1
InChIInChI=1S/C16H17O3PS3/c17-20(18,19)10-2-1-4-12-6-7-15(22-12)16-9-8-14(23-16)13-5-3-11-21-13/h3,5-9,11H,1-2,4,10H2,(H2,17,18,19)
InChIKeyDSFIUHPCLZOKOJ-UHFFFAOYSA-N
MW384.48 g/mol
LogP5.71
Rot. Bonds7

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

4-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]butylphosphonic acid (PubChem CID 58782883) has the molecular formula C16H17O3PS3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 4-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]butylphosphonic acid.

Molecular Properties

Compound Name4-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]butylphosphonic acid
PubChem CID58782883
Molecular FormulaC16H17O3PS3
Molecular Weight384.48 g/mol
Exact Mass384.01
IUPAC Name4-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]butylphosphonic acid
SMILESO=P(O)(O)CCCCc1ccc(-c2ccc(-c3cccs3)s2)s1
InChIInChI=1S/C16H17O3PS3/c17-20(18,19)10-2-1-4-12-6-7-15(22-12)16-9-8-14(23-16)13-5-3-11-21-13/h3,5-9,11H,1-2,4,10H2,(H2,17,18,19)
InChIKeyDSFIUHPCLZOKOJ-UHFFFAOYSA-N
XLogP5.71
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.48
LogP ≤ 55.71
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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Related Compounds

2,2':5',2''-Terthiophene
CID 65067
2,2':5',2''-Terthiophene, 5-methyl-
CID 176446
5-Propyl-2,2':5',2''-Terthiophene
CID 59753246
2,5-Dithienylphosphole
CID 68505444
5-Hexyl-2,2':5',2''-terthiophene
CID 621585
2-(3-Methylbut-2-enyl)-5-(5-thiophen-2-ylthiophen-2-yl)thiophene
CID 14867801
2-(Diethoxyphosphorylmethyl)-5-thiophen-2-ylthiophene
CID 57553072
2,5-Bis(5-ethylthiophen-2-yl)thiophene
CID 100960943
2,5-Di-2-thenylthiophene
CID 12204671
2-(5-Thiophen-2-yltellurophen-2-yl)thiophene
CID 15881706
2-[5-[5-(5-Hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]ethylphosphonic acid
CID 101466632
1-Phenyl-2,5-bis(2-thienyl)phosphole
CID 102189631

Frequently Asked Questions

What is the IUPAC name of 4-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]butylphosphonic acid?
The IUPAC name of 4-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]butylphosphonic acid (CID 58782883) is 4-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]butylphosphonic acid.
What is the SMILES notation for 4-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]butylphosphonic acid?
The canonical SMILES for 4-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]butylphosphonic acid is O=P(O)(O)CCCCc1ccc(-c2ccc(-c3cccs3)s2)s1.
What is the InChIKey of 4-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]butylphosphonic acid?
The InChIKey is DSFIUHPCLZOKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17O3PS3/c17-20(18,19)10-2-1-4-12-6-7-15(22-12)16-9-8-14(23-16)13-5-3-11-21-13/h3,5-9,11H,1-2,4,10H2,(H2,17,18,19).
What are the key properties of 4-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]butylphosphonic acid?
4-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]butylphosphonic acid has a molecular weight of 384.48 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]butylphosphonic acid is sourced from PubChem (CID 58782883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).