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

C19H14O11S3 — CID 102160903

IUPAC8-propanoyloxypyrene-1,3,6-trisulfonic acid
SMILESCCC(=O)Oc1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c43
InChIInChI=1S/C19H14O11S3/c1-2-17(20)30-13-7-14(31(21,22)23)10-5-6-12-16(33(27,28)29)8-15(32(24,25)26)11-4-3-9(13)18(10)19(11)12/h3-8H,2H2,1H3,(H,21,22,23)(H,24,25,26)(H,27,28,29)
InChIKeyKNLJQMZPHVNTPV-UHFFFAOYSA-N
MW514.51 g/mol
LogP2.64
Rot. Bonds5

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

8-propanoyloxypyrene-1,3,6-trisulfonic acid (PubChem CID 102160903) has the molecular formula C19H14O11S3 and a molecular weight of 514.51 g/mol. Its IUPAC name is 8-propanoyloxypyrene-1,3,6-trisulfonic acid.

Molecular Properties

Compound Name8-propanoyloxypyrene-1,3,6-trisulfonic acid
PubChem CID102160903
Molecular FormulaC19H14O11S3
Molecular Weight514.51 g/mol
Exact Mass513.97
IUPAC Name8-propanoyloxypyrene-1,3,6-trisulfonic acid
SMILESCCC(=O)Oc1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c43
InChIInChI=1S/C19H14O11S3/c1-2-17(20)30-13-7-14(31(21,22)23)10-5-6-12-16(33(27,28)29)8-15(32(24,25)26)11-4-3-9(13)18(10)19(11)12/h3-8H,2H2,1H3,(H,21,22,23)(H,24,25,26)(H,27,28,29)
InChIKeyKNLJQMZPHVNTPV-UHFFFAOYSA-N
XLogP2.64
TPSA189.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.51
LogP ≤ 52.64
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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Related Compounds

8-hexanoyloxypyrene-1,3,6-trisulfonic acid
CID 169178861
8-undecanoyloxypyrene-1,3,6-trisulfonic acid
CID 169178866
3,6,8-Trisulfo-1-pyrenyl Ester Dodecanoic Acid Trisodium Salt
CID 131866207
CID 131866208
CID 131866208
3-acetyloxypyrene-1-sulfonic acid
CID 121321398
trisodium;hydride;8-tetradecoxypyrene-1,3,6-trisulfonic acid
CID 173013325
8-octadec-9-enoyloxypyrene-1,3,6-trisulfonate
CID 5147925
(3,6,8-trisulfooxypyren-1-yl) octanoate
CID 173023150
6-hydroxy-8-(2-methylprop-2-enoyloxy)-3-sulfinooxypyrene-1-sulfonic acid
CID 59734837
3-nitro-4-propanoyloxybenzenesulfonic acid
CID 170621408
CID 86743193
CID 86743193
CID 87275188
CID 87275188

Frequently Asked Questions

What is the IUPAC name of 8-propanoyloxypyrene-1,3,6-trisulfonic acid?
The IUPAC name of 8-propanoyloxypyrene-1,3,6-trisulfonic acid (CID 102160903) is 8-propanoyloxypyrene-1,3,6-trisulfonic acid.
What is the SMILES notation for 8-propanoyloxypyrene-1,3,6-trisulfonic acid?
The canonical SMILES for 8-propanoyloxypyrene-1,3,6-trisulfonic acid is CCC(=O)Oc1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c43.
What is the InChIKey of 8-propanoyloxypyrene-1,3,6-trisulfonic acid?
The InChIKey is KNLJQMZPHVNTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O11S3/c1-2-17(20)30-13-7-14(31(21,22)23)10-5-6-12-16(33(27,28)29)8-15(32(24,25)26)11-4-3-9(13)18(10)19(11)12/h3-8H,2H2,1H3,(H,21,22,23)(H,24,25,26)(H,27,28,29).
What are the key properties of 8-propanoyloxypyrene-1,3,6-trisulfonic acid?
8-propanoyloxypyrene-1,3,6-trisulfonic acid has a molecular weight of 514.51 g/mol, XLogP of 2.64, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-propanoyloxypyrene-1,3,6-trisulfonic acid is sourced from PubChem (CID 102160903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).