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

C18H12O11S3 — CID 10300607

IUPAC8-acetyloxypyrene-1,3,6-trisulfonic acid
SMILESCC(=O)Oc1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c43
InChIInChI=1S/C18H12O11S3/c1-8(19)29-13-6-14(30(20,21)22)10-4-5-12-16(32(26,27)28)7-15(31(23,24)25)11-3-2-9(13)17(10)18(11)12/h2-7H,1H3,(H,20,21,22)(H,23,24,25)(H,26,27,28)
InChIKeyHTHZAHLMNQGWTE-UHFFFAOYSA-N
MW500.48 g/mol
LogP2.25
Rot. Bonds4

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

8-acetyloxypyrene-1,3,6-trisulfonic acid (PubChem CID 10300607) has the molecular formula C18H12O11S3 and a molecular weight of 500.48 g/mol. Its IUPAC name is 8-acetyloxypyrene-1,3,6-trisulfonic acid.

Molecular Properties

Compound Name8-acetyloxypyrene-1,3,6-trisulfonic acid
PubChem CID10300607
Molecular FormulaC18H12O11S3
Molecular Weight500.48 g/mol
Exact Mass499.95
IUPAC Name8-acetyloxypyrene-1,3,6-trisulfonic acid
SMILESCC(=O)Oc1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c43
InChIInChI=1S/C18H12O11S3/c1-8(19)29-13-6-14(30(20,21)22)10-4-5-12-16(32(26,27)28)7-15(31(23,24)25)11-3-2-9(13)17(10)18(11)12/h2-7H,1H3,(H,20,21,22)(H,23,24,25)(H,26,27,28)
InChIKeyHTHZAHLMNQGWTE-UHFFFAOYSA-N
XLogP2.25
TPSA189.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.48
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'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 8-acetyloxypyrene-1,3,6-trisulfonic acid?
The IUPAC name of 8-acetyloxypyrene-1,3,6-trisulfonic acid (CID 10300607) is 8-acetyloxypyrene-1,3,6-trisulfonic acid.
What is the SMILES notation for 8-acetyloxypyrene-1,3,6-trisulfonic acid?
The canonical SMILES for 8-acetyloxypyrene-1,3,6-trisulfonic acid is CC(=O)Oc1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c43.
What is the InChIKey of 8-acetyloxypyrene-1,3,6-trisulfonic acid?
The InChIKey is HTHZAHLMNQGWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12O11S3/c1-8(19)29-13-6-14(30(20,21)22)10-4-5-12-16(32(26,27)28)7-15(31(23,24)25)11-3-2-9(13)17(10)18(11)12/h2-7H,1H3,(H,20,21,22)(H,23,24,25)(H,26,27,28).
What are the key properties of 8-acetyloxypyrene-1,3,6-trisulfonic acid?
8-acetyloxypyrene-1,3,6-trisulfonic acid has a molecular weight of 500.48 g/mol, XLogP of 2.25, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyloxypyrene-1,3,6-trisulfonic acid is sourced from PubChem (CID 10300607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).