3-hydroxypyrene-1,7,9-trisulfonic acid

C16H10O10S3 — CID 87392802

IUPAC3-hydroxypyrene-1,7,9-trisulfonic acid
SMILESO=S(=O)(O)c1cc2ccc3c(O)cc(S(=O)(=O)O)c4cc(S(=O)(=O)O)c(c1)c2c34
InChIInChI=1S/C16H10O10S3/c17-12-6-14(29(24,25)26)11-5-13(28(21,22)23)10-4-8(27(18,19)20)3-7-1-2-9(12)16(11)15(7)10/h1-6,17H,(H,18,19,20)(H,21,22,23)(H,24,25,26)
InChIKeyFEHGIGLQEMPMAL-UHFFFAOYSA-N
MW458.45 g/mol
LogP2.03
Rot. Bonds3

About 3-hydroxypyrene-1,7,9-trisulfonic acid

3-hydroxypyrene-1,7,9-trisulfonic acid (PubChem CID 87392802) has the molecular formula C16H10O10S3 and a molecular weight of 458.45 g/mol. Its IUPAC name is 3-hydroxypyrene-1,7,9-trisulfonic acid.

Molecular Properties

Compound Name3-hydroxypyrene-1,7,9-trisulfonic acid
PubChem CID87392802
Molecular FormulaC16H10O10S3
Molecular Weight458.45 g/mol
Exact Mass457.94
IUPAC Name3-hydroxypyrene-1,7,9-trisulfonic acid
SMILESO=S(=O)(O)c1cc2ccc3c(O)cc(S(=O)(=O)O)c4cc(S(=O)(=O)O)c(c1)c2c34
InChIInChI=1S/C16H10O10S3/c17-12-6-14(29(24,25)26)11-5-13(28(21,22)23)10-4-8(27(18,19)20)3-7-1-2-9(12)16(11)15(7)10/h1-6,17H,(H,18,19,20)(H,21,22,23)(H,24,25,26)
InChIKeyFEHGIGLQEMPMAL-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 3-hydroxypyrene-1,7,9-trisulfonic acid?
The IUPAC name of 3-hydroxypyrene-1,7,9-trisulfonic acid (CID 87392802) is 3-hydroxypyrene-1,7,9-trisulfonic acid.
What is the SMILES notation for 3-hydroxypyrene-1,7,9-trisulfonic acid?
The canonical SMILES for 3-hydroxypyrene-1,7,9-trisulfonic acid is O=S(=O)(O)c1cc2ccc3c(O)cc(S(=O)(=O)O)c4cc(S(=O)(=O)O)c(c1)c2c34.
What is the InChIKey of 3-hydroxypyrene-1,7,9-trisulfonic acid?
The InChIKey is FEHGIGLQEMPMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O10S3/c17-12-6-14(29(24,25)26)11-5-13(28(21,22)23)10-4-8(27(18,19)20)3-7-1-2-9(12)16(11)15(7)10/h1-6,17H,(H,18,19,20)(H,21,22,23)(H,24,25,26).
What are the key properties of 3-hydroxypyrene-1,7,9-trisulfonic acid?
3-hydroxypyrene-1,7,9-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 3-hydroxypyrene-1,7,9-trisulfonic acid is sourced from PubChem (CID 87392802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).