6-acetyloxypyrene-1,2,3-trisulfonic acid

C18H12O11S3 — CID 171714729

IUPAC6-acetyloxypyrene-1,2,3-trisulfonic acid
SMILESCC(=O)Oc1ccc2ccc3c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4ccc1c2c34
InChIInChI=1S/C18H12O11S3/c1-8(19)29-13-7-3-9-2-4-11-15-12(6-5-10(13)14(9)15)17(31(23,24)25)18(32(26,27)28)16(11)30(20,21)22/h2-7H,1H3,(H,20,21,22)(H,23,24,25)(H,26,27,28)
InChIKeyLPVXQCFUNOPHBO-UHFFFAOYSA-N
MW500.48 g/mol
LogP2.25
Rot. Bonds4

About 6-acetyloxypyrene-1,2,3-trisulfonic acid

6-acetyloxypyrene-1,2,3-trisulfonic acid (PubChem CID 171714729) has the molecular formula C18H12O11S3 and a molecular weight of 500.48 g/mol. Its IUPAC name is 6-acetyloxypyrene-1,2,3-trisulfonic acid.

Molecular Properties

Compound Name6-acetyloxypyrene-1,2,3-trisulfonic acid
PubChem CID171714729
Molecular FormulaC18H12O11S3
Molecular Weight500.48 g/mol
Exact Mass499.95
IUPAC Name6-acetyloxypyrene-1,2,3-trisulfonic acid
SMILESCC(=O)Oc1ccc2ccc3c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4ccc1c2c34
InChIInChI=1S/C18H12O11S3/c1-8(19)29-13-7-3-9-2-4-11-15-12(6-5-10(13)14(9)15)17(31(23,24)25)18(32(26,27)28)16(11)30(20,21)22/h2-7H,1H3,(H,20,21,22)(H,23,24,25)(H,26,27,28)
InChIKeyLPVXQCFUNOPHBO-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 6-acetyloxypyrene-1,2,3-trisulfonic acid?
The IUPAC name of 6-acetyloxypyrene-1,2,3-trisulfonic acid (CID 171714729) is 6-acetyloxypyrene-1,2,3-trisulfonic acid.
What is the SMILES notation for 6-acetyloxypyrene-1,2,3-trisulfonic acid?
The canonical SMILES for 6-acetyloxypyrene-1,2,3-trisulfonic acid is CC(=O)Oc1ccc2ccc3c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4ccc1c2c34.
What is the InChIKey of 6-acetyloxypyrene-1,2,3-trisulfonic acid?
The InChIKey is LPVXQCFUNOPHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12O11S3/c1-8(19)29-13-7-3-9-2-4-11-15-12(6-5-10(13)14(9)15)17(31(23,24)25)18(32(26,27)28)16(11)30(20,21)22/h2-7H,1H3,(H,20,21,22)(H,23,24,25)(H,26,27,28).
What are the key properties of 6-acetyloxypyrene-1,2,3-trisulfonic acid?
6-acetyloxypyrene-1,2,3-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 6-acetyloxypyrene-1,2,3-trisulfonic acid is sourced from PubChem (CID 171714729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).