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

C27H30O11S3 — CID 169178866

IUPAC8-undecanoyloxypyrene-1,3,6-trisulfonic acid
SMILESCCCCCCCCCCC(=O)Oc1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c43
InChIInChI=1S/C27H30O11S3/c1-2-3-4-5-6-7-8-9-10-25(28)38-21-15-22(39(29,30)31)18-13-14-20-24(41(35,36)37)16-23(40(32,33)34)19-12-11-17(21)26(18)27(19)20/h11-16H,2-10H2,1H3,(H,29,30,31)(H,32,33,34)(H,35,36,37)
InChIKeyQGLWRKFJEVUUJF-UHFFFAOYSA-N
MW626.73 g/mol
LogP5.76
Rot. Bonds13

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

8-undecanoyloxypyrene-1,3,6-trisulfonic acid (PubChem CID 169178866) has the molecular formula C27H30O11S3 and a molecular weight of 626.73 g/mol. Its IUPAC name is 8-undecanoyloxypyrene-1,3,6-trisulfonic acid.

Molecular Properties

Compound Name8-undecanoyloxypyrene-1,3,6-trisulfonic acid
PubChem CID169178866
Molecular FormulaC27H30O11S3
Molecular Weight626.73 g/mol
Exact Mass626.10
IUPAC Name8-undecanoyloxypyrene-1,3,6-trisulfonic acid
SMILESCCCCCCCCCCC(=O)Oc1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c43
InChIInChI=1S/C27H30O11S3/c1-2-3-4-5-6-7-8-9-10-25(28)38-21-15-22(39(29,30)31)18-13-14-20-24(41(35,36)37)16-23(40(32,33)34)19-12-11-17(21)26(18)27(19)20/h11-16H,2-10H2,1H3,(H,29,30,31)(H,32,33,34)(H,35,36,37)
InChIKeyQGLWRKFJEVUUJF-UHFFFAOYSA-N
XLogP5.76
TPSA189.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.73
LogP ≤ 55.76
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

3,6,8-Trisulfo-1-pyrenyl Ester Dodecanoic Acid Trisodium Salt
CID 131866207
8-hexanoyloxypyrene-1,3,6-trisulfonic acid
CID 169178861
(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
[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
CID 131866208
CID 131866208
[3,6,7,10,11,14,15-hepta(nonanoyloxy)tetraphenylen-2-yl] nonanoate
CID 102175118
(2-nonanoyloxyphenyl) undecanoate
CID 90023956

Frequently Asked Questions

What is the IUPAC name of 8-undecanoyloxypyrene-1,3,6-trisulfonic acid?
The IUPAC name of 8-undecanoyloxypyrene-1,3,6-trisulfonic acid (CID 169178866) is 8-undecanoyloxypyrene-1,3,6-trisulfonic acid.
What is the SMILES notation for 8-undecanoyloxypyrene-1,3,6-trisulfonic acid?
The canonical SMILES for 8-undecanoyloxypyrene-1,3,6-trisulfonic acid is CCCCCCCCCCC(=O)Oc1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c43.
What is the InChIKey of 8-undecanoyloxypyrene-1,3,6-trisulfonic acid?
The InChIKey is QGLWRKFJEVUUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O11S3/c1-2-3-4-5-6-7-8-9-10-25(28)38-21-15-22(39(29,30)31)18-13-14-20-24(41(35,36)37)16-23(40(32,33)34)19-12-11-17(21)26(18)27(19)20/h11-16H,2-10H2,1H3,(H,29,30,31)(H,32,33,34)(H,35,36,37).
What are the key properties of 8-undecanoyloxypyrene-1,3,6-trisulfonic acid?
8-undecanoyloxypyrene-1,3,6-trisulfonic acid has a molecular weight of 626.73 g/mol, XLogP of 5.76, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-undecanoyloxypyrene-1,3,6-trisulfonic acid is sourced from PubChem (CID 169178866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).