8-hydroxypyrene-1,3,6-trisulfonic acid

C16H8O10S3 — CID 90908062

IUPAC8-hydroxypyrene-1,3,6-trisulfonic acid
SMILESO=S(=O)(O)c1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(O)c4c3c2c1=C=C=4
InChIInChI=1S/C16H8O10S3/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/h3-6,17H,(H,18,19,20)(H,21,22,23)(H,24,25,26)
InChIKeyIJJYZUIIISZICO-UHFFFAOYSA-N
MW456.43 g/mol
LogP-0.23
Rot. Bonds3

About 8-hydroxypyrene-1,3,6-trisulfonic acid

8-hydroxypyrene-1,3,6-trisulfonic acid (PubChem CID 90908062) has the molecular formula C16H8O10S3 and a molecular weight of 456.43 g/mol. Its IUPAC name is 8-hydroxypyrene-1,3,6-trisulfonic acid.

Molecular Properties

Compound Name8-hydroxypyrene-1,3,6-trisulfonic acid
PubChem CID90908062
Molecular FormulaC16H8O10S3
Molecular Weight456.43 g/mol
Exact Mass455.93
IUPAC Name8-hydroxypyrene-1,3,6-trisulfonic acid
SMILESO=S(=O)(O)c1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(O)c4c3c2c1=C=C=4
InChIInChI=1S/C16H8O10S3/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/h3-6,17H,(H,18,19,20)(H,21,22,23)(H,24,25,26)
InChIKeyIJJYZUIIISZICO-UHFFFAOYSA-N
XLogP-0.23
TPSA183.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 5-0.23
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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Related Compounds

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CID 159749157
perylene-3,4,9,10-tetrasulfonic acid
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CID 173398336
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6-hydroxy-8-(2-methylprop-2-enoyl)pyrene-1,3-disulfonic acid
CID 11775186
8-hydroxypyrene-1-sulfonic acid
CID 87461805
potassium;2,5-dihydroxybenzene-1,4-disulfonic acid;hydride
CID 173216903
3-hydroxy-6-methylsulfonyl-8-sulfopyrene-1-sulfinate
CID 170246456
8-isocyanatopyrene-1,3,6-trisulfonic acid
CID 101052861
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Frequently Asked Questions

What is the IUPAC name of 8-hydroxypyrene-1,3,6-trisulfonic acid?
The IUPAC name of 8-hydroxypyrene-1,3,6-trisulfonic acid (CID 90908062) is 8-hydroxypyrene-1,3,6-trisulfonic acid.
What is the SMILES notation for 8-hydroxypyrene-1,3,6-trisulfonic acid?
The canonical SMILES for 8-hydroxypyrene-1,3,6-trisulfonic acid is O=S(=O)(O)c1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(O)c4c3c2c1=C=C=4.
What is the InChIKey of 8-hydroxypyrene-1,3,6-trisulfonic acid?
The InChIKey is IJJYZUIIISZICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8O10S3/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/h3-6,17H,(H,18,19,20)(H,21,22,23)(H,24,25,26).
What are the key properties of 8-hydroxypyrene-1,3,6-trisulfonic acid?
8-hydroxypyrene-1,3,6-trisulfonic acid has a molecular weight of 456.43 g/mol, XLogP of -0.23, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxypyrene-1,3,6-trisulfonic acid is sourced from PubChem (CID 90908062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).