4-hydroxypyrene-1,2,3-trisulfonic acid

C16H10O10S3 — CID 18463992

IUPAC4-hydroxypyrene-1,2,3-trisulfonic acid
SMILESO=S(=O)(O)c1c(S(=O)(=O)O)c2ccc3cccc4cc(O)c(c1S(=O)(=O)O)c2c34
InChIInChI=1S/C16H10O10S3/c17-10-6-8-3-1-2-7-4-5-9-12(11(7)8)13(10)15(28(21,22)23)16(29(24,25)26)14(9)27(18,19)20/h1-6,17H,(H,18,19,20)(H,21,22,23)(H,24,25,26)
InChIKeyMTYHUTYJKFVTJJ-UHFFFAOYSA-N
MW458.45 g/mol
LogP2.03
Rot. Bonds3

About 4-hydroxypyrene-1,2,3-trisulfonic acid

4-hydroxypyrene-1,2,3-trisulfonic acid (PubChem CID 18463992) has the molecular formula C16H10O10S3 and a molecular weight of 458.45 g/mol. Its IUPAC name is 4-hydroxypyrene-1,2,3-trisulfonic acid.

Molecular Properties

Compound Name4-hydroxypyrene-1,2,3-trisulfonic acid
PubChem CID18463992
Molecular FormulaC16H10O10S3
Molecular Weight458.45 g/mol
Exact Mass457.94
IUPAC Name4-hydroxypyrene-1,2,3-trisulfonic acid
SMILESO=S(=O)(O)c1c(S(=O)(=O)O)c2ccc3cccc4cc(O)c(c1S(=O)(=O)O)c2c34
InChIInChI=1S/C16H10O10S3/c17-10-6-8-3-1-2-7-4-5-9-12(11(7)8)13(10)15(28(21,22)23)16(29(24,25)26)14(9)27(18,19)20/h1-6,17H,(H,18,19,20)(H,21,22,23)(H,24,25,26)
InChIKeyMTYHUTYJKFVTJJ-UHFFFAOYSA-N
XLogP2.03
TPSA183.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.45
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxypyrene-1,2,3-trisulfonic acid?
The IUPAC name of 4-hydroxypyrene-1,2,3-trisulfonic acid (CID 18463992) is 4-hydroxypyrene-1,2,3-trisulfonic acid.
What is the SMILES notation for 4-hydroxypyrene-1,2,3-trisulfonic acid?
The canonical SMILES for 4-hydroxypyrene-1,2,3-trisulfonic acid is O=S(=O)(O)c1c(S(=O)(=O)O)c2ccc3cccc4cc(O)c(c1S(=O)(=O)O)c2c34.
What is the InChIKey of 4-hydroxypyrene-1,2,3-trisulfonic acid?
The InChIKey is MTYHUTYJKFVTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O10S3/c17-10-6-8-3-1-2-7-4-5-9-12(11(7)8)13(10)15(28(21,22)23)16(29(24,25)26)14(9)27(18,19)20/h1-6,17H,(H,18,19,20)(H,21,22,23)(H,24,25,26).
What are the key properties of 4-hydroxypyrene-1,2,3-trisulfonic acid?
4-hydroxypyrene-1,2,3-trisulfonic acid has a molecular weight of 458.45 g/mol, XLogP of 2.03, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxypyrene-1,2,3-trisulfonic acid is sourced from PubChem (CID 18463992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).