3-[[2-(10-phenylacridin-9-ylidene)-1,3-dithian-5-yl]oxy]propane-1-sulfonic acid

C26H25NO4S3 — CID 11330055

IUPAC3-[[2-(10-phenylacridin-9-ylidene)-1,3-dithian-5-yl]oxy]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCOC1CSC(=C2c3ccccc3N(c3ccccc3)c3ccccc32)SC1
InChIInChI=1S/C26H25NO4S3/c28-34(29,30)16-8-15-31-20-17-32-26(33-18-20)25-21-11-4-6-13-23(21)27(19-9-2-1-3-10-19)24-14-7-5-12-22(24)25/h1-7,9-14,20H,8,15-18H2,(H,28,29,30)
InChIKeyZFDJIDFNIZKONG-UHFFFAOYSA-N
MW511.69 g/mol
LogP6.33
Rot. Bonds6

About 3-[[2-(10-phenylacridin-9-ylidene)-1,3-dithian-5-yl]oxy]propane-1-sulfonic acid

3-[[2-(10-phenylacridin-9-ylidene)-1,3-dithian-5-yl]oxy]propane-1-sulfonic acid (PubChem CID 11330055) has the molecular formula C26H25NO4S3 and a molecular weight of 511.69 g/mol. Its IUPAC name is 3-[[2-(10-phenylacridin-9-ylidene)-1,3-dithian-5-yl]oxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[2-(10-phenylacridin-9-ylidene)-1,3-dithian-5-yl]oxy]propane-1-sulfonic acid
PubChem CID11330055
Molecular FormulaC26H25NO4S3
Molecular Weight511.69 g/mol
Exact Mass511.09
IUPAC Name3-[[2-(10-phenylacridin-9-ylidene)-1,3-dithian-5-yl]oxy]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCOC1CSC(=C2c3ccccc3N(c3ccccc3)c3ccccc32)SC1
InChIInChI=1S/C26H25NO4S3/c28-34(29,30)16-8-15-31-20-17-32-26(33-18-20)25-21-11-4-6-13-23(21)27(19-9-2-1-3-10-19)24-14-7-5-12-22(24)25/h1-7,9-14,20H,8,15-18H2,(H,28,29,30)
InChIKeyZFDJIDFNIZKONG-UHFFFAOYSA-N
XLogP6.33
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.69
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(10-phenylacridin-9-ylidene)-1,3-dithian-5-yl]oxy]propane-1-sulfonic acid?
The IUPAC name of 3-[[2-(10-phenylacridin-9-ylidene)-1,3-dithian-5-yl]oxy]propane-1-sulfonic acid (CID 11330055) is 3-[[2-(10-phenylacridin-9-ylidene)-1,3-dithian-5-yl]oxy]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[2-(10-phenylacridin-9-ylidene)-1,3-dithian-5-yl]oxy]propane-1-sulfonic acid?
The canonical SMILES for 3-[[2-(10-phenylacridin-9-ylidene)-1,3-dithian-5-yl]oxy]propane-1-sulfonic acid is O=S(=O)(O)CCCOC1CSC(=C2c3ccccc3N(c3ccccc3)c3ccccc32)SC1.
What is the InChIKey of 3-[[2-(10-phenylacridin-9-ylidene)-1,3-dithian-5-yl]oxy]propane-1-sulfonic acid?
The InChIKey is ZFDJIDFNIZKONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO4S3/c28-34(29,30)16-8-15-31-20-17-32-26(33-18-20)25-21-11-4-6-13-23(21)27(19-9-2-1-3-10-19)24-14-7-5-12-22(24)25/h1-7,9-14,20H,8,15-18H2,(H,28,29,30).
What are the key properties of 3-[[2-(10-phenylacridin-9-ylidene)-1,3-dithian-5-yl]oxy]propane-1-sulfonic acid?
3-[[2-(10-phenylacridin-9-ylidene)-1,3-dithian-5-yl]oxy]propane-1-sulfonic acid has a molecular weight of 511.69 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(10-phenylacridin-9-ylidene)-1,3-dithian-5-yl]oxy]propane-1-sulfonic acid is sourced from PubChem (CID 11330055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).