8-hydroxypyrene-1,3,6-trisulfonate

C16H7O10S3-3 — CID 4254851

IUPAC8-hydroxypyrene-1,3,6-trisulfonate
SMILESO=S(=O)([O-])c1cc(O)c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c34
InChIInChI=1S/C16H10O10S3/c17-11-5-12(27(18,19)20)8-3-4-10-14(29(24,25)26)6-13(28(21,22)23)9-2-1-7(11)15(8)16(9)10/h1-6,17H,(H,18,19,20)(H,21,22,23)(H,24,25,26)/p-3
InChIKeyOBJOZRVSMLPASY-UHFFFAOYSA-K
MW455.42 g/mol
LogP1.00
Rot. Bonds3

About 8-hydroxypyrene-1,3,6-trisulfonate

8-hydroxypyrene-1,3,6-trisulfonate (PubChem CID 4254851) has the molecular formula C16H7O10S3-3 and a molecular weight of 455.42 g/mol. Its IUPAC name is 8-hydroxypyrene-1,3,6-trisulfonate.

Molecular Properties

Compound Name8-hydroxypyrene-1,3,6-trisulfonate
PubChem CID4254851
Molecular FormulaC16H7O10S3-3
Molecular Weight455.42 g/mol
Exact Mass454.92
IUPAC Name8-hydroxypyrene-1,3,6-trisulfonate
SMILESO=S(=O)([O-])c1cc(O)c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c34
InChIInChI=1S/C16H10O10S3/c17-11-5-12(27(18,19)20)8-3-4-10-14(29(24,25)26)6-13(28(21,22)23)9-2-1-7(11)15(8)16(9)10/h1-6,17H,(H,18,19,20)(H,21,22,23)(H,24,25,26)/p-3
InChIKeyOBJOZRVSMLPASY-UHFFFAOYSA-K
XLogP1.00
TPSA191.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.42
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 8-hydroxypyrene-1,3,6-trisulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-hydroxypyrene-1,3,6-trisulfonate?
The IUPAC name of 8-hydroxypyrene-1,3,6-trisulfonate (CID 4254851) is 8-hydroxypyrene-1,3,6-trisulfonate.
What is the SMILES notation for 8-hydroxypyrene-1,3,6-trisulfonate?
The canonical SMILES for 8-hydroxypyrene-1,3,6-trisulfonate is O=S(=O)([O-])c1cc(O)c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c34.
What is the InChIKey of 8-hydroxypyrene-1,3,6-trisulfonate?
The InChIKey is OBJOZRVSMLPASY-UHFFFAOYSA-K. The full InChI is InChI=1S/C16H10O10S3/c17-11-5-12(27(18,19)20)8-3-4-10-14(29(24,25)26)6-13(28(21,22)23)9-2-1-7(11)15(8)16(9)10/h1-6,17H,(H,18,19,20)(H,21,22,23)(H,24,25,26)/p-3.
What are the key properties of 8-hydroxypyrene-1,3,6-trisulfonate?
8-hydroxypyrene-1,3,6-trisulfonate has a molecular weight of 455.42 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxypyrene-1,3,6-trisulfonate is sourced from PubChem (CID 4254851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).