3-[2,5-bis(2-phenylethynyl)-4-(2-sulfanylethoxymethyl)phenoxy]propane-1-sulfonic acid

C28H26O5S2 — CID 170133362

IUPAC3-[2,5-bis(2-phenylethynyl)-4-(2-sulfanylethoxymethyl)phenoxy]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCOc1cc(C#Cc2ccccc2)c(COCCS)cc1C#Cc1ccccc1
InChIInChI=1S/C28H26O5S2/c29-35(30,31)19-7-16-33-28-21-25(14-12-23-8-3-1-4-9-23)27(22-32-17-18-34)20-26(28)15-13-24-10-5-2-6-11-24/h1-6,8-11,20-21,34H,7,16-19,22H2,(H,29,30,31)
InChIKeyRKALFYVEXGJXBR-UHFFFAOYSA-N
MW506.65 g/mol
LogP4.59
Rot. Bonds9

About 3-[2,5-bis(2-phenylethynyl)-4-(2-sulfanylethoxymethyl)phenoxy]propane-1-sulfonic acid

3-[2,5-bis(2-phenylethynyl)-4-(2-sulfanylethoxymethyl)phenoxy]propane-1-sulfonic acid (PubChem CID 170133362) has the molecular formula C28H26O5S2 and a molecular weight of 506.65 g/mol. Its IUPAC name is 3-[2,5-bis(2-phenylethynyl)-4-(2-sulfanylethoxymethyl)phenoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2,5-bis(2-phenylethynyl)-4-(2-sulfanylethoxymethyl)phenoxy]propane-1-sulfonic acid
PubChem CID170133362
Molecular FormulaC28H26O5S2
Molecular Weight506.65 g/mol
Exact Mass506.12
IUPAC Name3-[2,5-bis(2-phenylethynyl)-4-(2-sulfanylethoxymethyl)phenoxy]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCOc1cc(C#Cc2ccccc2)c(COCCS)cc1C#Cc1ccccc1
InChIInChI=1S/C28H26O5S2/c29-35(30,31)19-7-16-33-28-21-25(14-12-23-8-3-1-4-9-23)27(22-32-17-18-34)20-26(28)15-13-24-10-5-2-6-11-24/h1-6,8-11,20-21,34H,7,16-19,22H2,(H,29,30,31)
InChIKeyRKALFYVEXGJXBR-UHFFFAOYSA-N
XLogP4.59
TPSA72.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.65
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2,5-bis(2-phenylethynyl)-4-(2-sulfanylethoxymethyl)phenoxy]propane-1-sulfonic acid?
The IUPAC name of 3-[2,5-bis(2-phenylethynyl)-4-(2-sulfanylethoxymethyl)phenoxy]propane-1-sulfonic acid (CID 170133362) is 3-[2,5-bis(2-phenylethynyl)-4-(2-sulfanylethoxymethyl)phenoxy]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2,5-bis(2-phenylethynyl)-4-(2-sulfanylethoxymethyl)phenoxy]propane-1-sulfonic acid?
The canonical SMILES for 3-[2,5-bis(2-phenylethynyl)-4-(2-sulfanylethoxymethyl)phenoxy]propane-1-sulfonic acid is O=S(=O)(O)CCCOc1cc(C#Cc2ccccc2)c(COCCS)cc1C#Cc1ccccc1.
What is the InChIKey of 3-[2,5-bis(2-phenylethynyl)-4-(2-sulfanylethoxymethyl)phenoxy]propane-1-sulfonic acid?
The InChIKey is RKALFYVEXGJXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O5S2/c29-35(30,31)19-7-16-33-28-21-25(14-12-23-8-3-1-4-9-23)27(22-32-17-18-34)20-26(28)15-13-24-10-5-2-6-11-24/h1-6,8-11,20-21,34H,7,16-19,22H2,(H,29,30,31).
What are the key properties of 3-[2,5-bis(2-phenylethynyl)-4-(2-sulfanylethoxymethyl)phenoxy]propane-1-sulfonic acid?
3-[2,5-bis(2-phenylethynyl)-4-(2-sulfanylethoxymethyl)phenoxy]propane-1-sulfonic acid has a molecular weight of 506.65 g/mol, XLogP of 4.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-bis(2-phenylethynyl)-4-(2-sulfanylethoxymethyl)phenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 170133362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).