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

C22H20O11S3 — CID 169178861

IUPAC8-hexanoyloxypyrene-1,3,6-trisulfonic acid
SMILESCCCCCC(=O)Oc1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c43
InChIInChI=1S/C22H20O11S3/c1-2-3-4-5-20(23)33-16-10-17(34(24,25)26)13-8-9-15-19(36(30,31)32)11-18(35(27,28)29)14-7-6-12(16)21(13)22(14)15/h6-11H,2-5H2,1H3,(H,24,25,26)(H,27,28,29)(H,30,31,32)
InChIKeySURUZZRXFIGSMG-UHFFFAOYSA-N
MW556.59 g/mol
LogP3.81
Rot. Bonds8

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

8-hexanoyloxypyrene-1,3,6-trisulfonic acid (PubChem CID 169178861) has the molecular formula C22H20O11S3 and a molecular weight of 556.59 g/mol. Its IUPAC name is 8-hexanoyloxypyrene-1,3,6-trisulfonic acid.

Molecular Properties

Compound Name8-hexanoyloxypyrene-1,3,6-trisulfonic acid
PubChem CID169178861
Molecular FormulaC22H20O11S3
Molecular Weight556.59 g/mol
Exact Mass556.02
IUPAC Name8-hexanoyloxypyrene-1,3,6-trisulfonic acid
SMILESCCCCCC(=O)Oc1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c43
InChIInChI=1S/C22H20O11S3/c1-2-3-4-5-20(23)33-16-10-17(34(24,25)26)13-8-9-15-19(36(30,31)32)11-18(35(27,28)29)14-7-6-12(16)21(13)22(14)15/h6-11H,2-5H2,1H3,(H,24,25,26)(H,27,28,29)(H,30,31,32)
InChIKeySURUZZRXFIGSMG-UHFFFAOYSA-N
XLogP3.81
TPSA189.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.59
LogP ≤ 53.81
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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Related Compounds

8-undecanoyloxypyrene-1,3,6-trisulfonic acid
CID 169178866
3,6,8-Trisulfo-1-pyrenyl Ester Dodecanoic Acid Trisodium Salt
CID 131866207
(3,6,8-trisulfooxypyren-1-yl) octanoate
CID 173023150
8-octadec-9-enoyloxypyrene-1,3,6-trisulfonate
CID 5147925
trisodium;hydride;8-tetradecoxypyrene-1,3,6-trisulfonic acid
CID 173013325
CID 131866208
CID 131866208
[4,10,11,17,18,23,24-hepta(octanoyloxy)-5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaenyl] octanoate
CID 102166673
[3,6,7,10,11-penta(undecanoyloxy)triphenylen-2-yl] undecanoate
CID 131883737
[3,6,7,10,11-penta(dodecanoyloxy)triphenylen-2-yl] dodecanoate
CID 101120967
[3,6,7,10,11-penta(nonanoyloxy)triphenylen-2-yl] nonanoate
CID 131883736
3-acetyloxypyrene-1-sulfonic acid
CID 121321398
2-[6-(decanoylamino)hexanoyloxy]benzenesulfonic acid
CID 21226520

Frequently Asked Questions

What is the IUPAC name of 8-hexanoyloxypyrene-1,3,6-trisulfonic acid?
The IUPAC name of 8-hexanoyloxypyrene-1,3,6-trisulfonic acid (CID 169178861) is 8-hexanoyloxypyrene-1,3,6-trisulfonic acid.
What is the SMILES notation for 8-hexanoyloxypyrene-1,3,6-trisulfonic acid?
The canonical SMILES for 8-hexanoyloxypyrene-1,3,6-trisulfonic acid is CCCCCC(=O)Oc1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c43.
What is the InChIKey of 8-hexanoyloxypyrene-1,3,6-trisulfonic acid?
The InChIKey is SURUZZRXFIGSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O11S3/c1-2-3-4-5-20(23)33-16-10-17(34(24,25)26)13-8-9-15-19(36(30,31)32)11-18(35(27,28)29)14-7-6-12(16)21(13)22(14)15/h6-11H,2-5H2,1H3,(H,24,25,26)(H,27,28,29)(H,30,31,32).
What are the key properties of 8-hexanoyloxypyrene-1,3,6-trisulfonic acid?
8-hexanoyloxypyrene-1,3,6-trisulfonic acid has a molecular weight of 556.59 g/mol, XLogP of 3.81, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hexanoyloxypyrene-1,3,6-trisulfonic acid is sourced from PubChem (CID 169178861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).