[2-(5-phosphono-3,4-dithiophen-2-ylthiophen-2-yl)thiophen-3-yl]phosphonic acid

C16H12O6P2S4 — CID 19017341

IUPAC[2-(5-phosphono-3,4-dithiophen-2-ylthiophen-2-yl)thiophen-3-yl]phosphonic acid
SMILESO=P(O)(O)c1ccsc1-c1sc(P(=O)(O)O)c(-c2cccs2)c1-c1cccs1
InChIInChI=1S/C16H12O6P2S4/c17-23(18,19)9-5-8-27-14(9)15-12(10-3-1-6-25-10)13(11-4-2-7-26-11)16(28-15)24(20,21)22/h1-8H,(H2,17,18,19)(H2,20,21,22)
InChIKeyKTNZMHNFYMGMJO-UHFFFAOYSA-N
MW490.48 g/mol
LogP4.54
Rot. Bonds5

About [2-(5-phosphono-3,4-dithiophen-2-ylthiophen-2-yl)thiophen-3-yl]phosphonic acid

[2-(5-phosphono-3,4-dithiophen-2-ylthiophen-2-yl)thiophen-3-yl]phosphonic acid (PubChem CID 19017341) has the molecular formula C16H12O6P2S4 and a molecular weight of 490.48 g/mol. Its IUPAC name is [2-(5-phosphono-3,4-dithiophen-2-ylthiophen-2-yl)thiophen-3-yl]phosphonic acid.

Molecular Properties

Compound Name[2-(5-phosphono-3,4-dithiophen-2-ylthiophen-2-yl)thiophen-3-yl]phosphonic acid
PubChem CID19017341
Molecular FormulaC16H12O6P2S4
Molecular Weight490.48 g/mol
Exact Mass489.90
IUPAC Name[2-(5-phosphono-3,4-dithiophen-2-ylthiophen-2-yl)thiophen-3-yl]phosphonic acid
SMILESO=P(O)(O)c1ccsc1-c1sc(P(=O)(O)O)c(-c2cccs2)c1-c1cccs1
InChIInChI=1S/C16H12O6P2S4/c17-23(18,19)9-5-8-27-14(9)15-12(10-3-1-6-25-10)13(11-4-2-7-26-11)16(28-15)24(20,21)22/h1-8H,(H2,17,18,19)(H2,20,21,22)
InChIKeyKTNZMHNFYMGMJO-UHFFFAOYSA-N
XLogP4.54
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.48
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,3'''-Dihexyl-2,2':5',2'':5'',2'''-quaterthiophene
CID 12141630
2,3,5-Tris(2-thienyl)thiophene
CID 376724
2,5-Bis(2-thienyl)-3-(3-thienyl)thiophene
CID 376722
3,5-Bis(2-thienyl)-2-(3-thienyl)thiophene
CID 376715
5-(2-Thienyl)-2,3-bis(3-thienyl)thiophene
CID 376723
2,5-Dithiophen-2-yl-3-(thiophen-2-ylmethyl)thiophene
CID 10246932
2-Methyl-3-[4-(2-methyl-5-thiophen-2-ylthiophen-3-yl)-2,5-dihydrothiophen-3-yl]-5-thiophen-2-ylthiophene
CID 101440164
2,3,4,5-Tetrathiophenyl-thiophene
CID 14967105
2-Hexyl-5-(3-hexylthiophen-2-yl)-3,4-dithiophen-2-ylthiophene
CID 18544830
2,3,4-Trithiophen-2-yl-5-(3-thiophen-2-ylthiophen-2-yl)thiophene
CID 18755891
2-(3,4-Dithiophen-2-ylthiophen-2-yl)-3,4,5-trithiophen-2-ylthiophene
CID 53729836
2,3,4-Trithiophen-2-ylthiophene
CID 54229924

Frequently Asked Questions

What is the IUPAC name of [2-(5-phosphono-3,4-dithiophen-2-ylthiophen-2-yl)thiophen-3-yl]phosphonic acid?
The IUPAC name of [2-(5-phosphono-3,4-dithiophen-2-ylthiophen-2-yl)thiophen-3-yl]phosphonic acid (CID 19017341) is [2-(5-phosphono-3,4-dithiophen-2-ylthiophen-2-yl)thiophen-3-yl]phosphonic acid.
What is the SMILES notation for [2-(5-phosphono-3,4-dithiophen-2-ylthiophen-2-yl)thiophen-3-yl]phosphonic acid?
The canonical SMILES for [2-(5-phosphono-3,4-dithiophen-2-ylthiophen-2-yl)thiophen-3-yl]phosphonic acid is O=P(O)(O)c1ccsc1-c1sc(P(=O)(O)O)c(-c2cccs2)c1-c1cccs1.
What is the InChIKey of [2-(5-phosphono-3,4-dithiophen-2-ylthiophen-2-yl)thiophen-3-yl]phosphonic acid?
The InChIKey is KTNZMHNFYMGMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O6P2S4/c17-23(18,19)9-5-8-27-14(9)15-12(10-3-1-6-25-10)13(11-4-2-7-26-11)16(28-15)24(20,21)22/h1-8H,(H2,17,18,19)(H2,20,21,22).
What are the key properties of [2-(5-phosphono-3,4-dithiophen-2-ylthiophen-2-yl)thiophen-3-yl]phosphonic acid?
[2-(5-phosphono-3,4-dithiophen-2-ylthiophen-2-yl)thiophen-3-yl]phosphonic acid has a molecular weight of 490.48 g/mol, XLogP of 4.54, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-phosphono-3,4-dithiophen-2-ylthiophen-2-yl)thiophen-3-yl]phosphonic acid is sourced from PubChem (CID 19017341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).