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

C24H24O11S3 — CID 3308854

IUPAC8-octanoyloxypyrene-1,3,6-trisulfonic acid
SMILESCCCCCCCC(=O)Oc1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c43
InChIInChI=1S/C24H24O11S3/c1-2-3-4-5-6-7-22(25)35-18-12-19(36(26,27)28)15-10-11-17-21(38(32,33)34)13-20(37(29,30)31)16-9-8-14(18)23(15)24(16)17/h8-13H,2-7H2,1H3,(H,26,27,28)(H,29,30,31)(H,32,33,34)
InChIKeyOWCBHUCUQCCZTM-UHFFFAOYSA-N
MW584.65 g/mol
LogP4.59
Rot. Bonds10

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

8-octanoyloxypyrene-1,3,6-trisulfonic acid (PubChem CID 3308854) has the molecular formula C24H24O11S3 and a molecular weight of 584.65 g/mol. Its IUPAC name is 8-octanoyloxypyrene-1,3,6-trisulfonic acid.

Molecular Properties

Compound Name8-octanoyloxypyrene-1,3,6-trisulfonic acid
PubChem CID3308854
Molecular FormulaC24H24O11S3
Molecular Weight584.65 g/mol
Exact Mass584.05
IUPAC Name8-octanoyloxypyrene-1,3,6-trisulfonic acid
SMILESCCCCCCCC(=O)Oc1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c43
InChIInChI=1S/C24H24O11S3/c1-2-3-4-5-6-7-22(25)35-18-12-19(36(26,27)28)15-10-11-17-21(38(32,33)34)13-20(37(29,30)31)16-9-8-14(18)23(15)24(16)17/h8-13H,2-7H2,1H3,(H,26,27,28)(H,29,30,31)(H,32,33,34)
InChIKeyOWCBHUCUQCCZTM-UHFFFAOYSA-N
XLogP4.59
TPSA189.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.65
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-octanoyloxypyrene-1,3,6-trisulfonic acid?
The IUPAC name of 8-octanoyloxypyrene-1,3,6-trisulfonic acid (CID 3308854) is 8-octanoyloxypyrene-1,3,6-trisulfonic acid.
What is the SMILES notation for 8-octanoyloxypyrene-1,3,6-trisulfonic acid?
The canonical SMILES for 8-octanoyloxypyrene-1,3,6-trisulfonic acid is CCCCCCCC(=O)Oc1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c43.
What is the InChIKey of 8-octanoyloxypyrene-1,3,6-trisulfonic acid?
The InChIKey is OWCBHUCUQCCZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O11S3/c1-2-3-4-5-6-7-22(25)35-18-12-19(36(26,27)28)15-10-11-17-21(38(32,33)34)13-20(37(29,30)31)16-9-8-14(18)23(15)24(16)17/h8-13H,2-7H2,1H3,(H,26,27,28)(H,29,30,31)(H,32,33,34).
What are the key properties of 8-octanoyloxypyrene-1,3,6-trisulfonic acid?
8-octanoyloxypyrene-1,3,6-trisulfonic acid has a molecular weight of 584.65 g/mol, XLogP of 4.59, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-octanoyloxypyrene-1,3,6-trisulfonic acid is sourced from PubChem (CID 3308854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).