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

C20H16O11S3 — CID 4063568

IUPAC8-butanoyloxypyrene-1,3,6-trisulfonic acid
SMILESCCCC(=O)Oc1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c43
InChIInChI=1S/C20H16O11S3/c1-2-3-18(21)31-14-8-15(32(22,23)24)11-6-7-13-17(34(28,29)30)9-16(33(25,26)27)12-5-4-10(14)19(11)20(12)13/h4-9H,2-3H2,1H3,(H,22,23,24)(H,25,26,27)(H,28,29,30)
InChIKeyRZVJDMGRXDQGLN-UHFFFAOYSA-N
MW528.54 g/mol
LogP3.03
Rot. Bonds6

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

8-butanoyloxypyrene-1,3,6-trisulfonic acid (PubChem CID 4063568) has the molecular formula C20H16O11S3 and a molecular weight of 528.54 g/mol. Its IUPAC name is 8-butanoyloxypyrene-1,3,6-trisulfonic acid.

Molecular Properties

Compound Name8-butanoyloxypyrene-1,3,6-trisulfonic acid
PubChem CID4063568
Molecular FormulaC20H16O11S3
Molecular Weight528.54 g/mol
Exact Mass527.99
IUPAC Name8-butanoyloxypyrene-1,3,6-trisulfonic acid
SMILESCCCC(=O)Oc1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c43
InChIInChI=1S/C20H16O11S3/c1-2-3-18(21)31-14-8-15(32(22,23)24)11-6-7-13-17(34(28,29)30)9-16(33(25,26)27)12-5-4-10(14)19(11)20(12)13/h4-9H,2-3H2,1H3,(H,22,23,24)(H,25,26,27)(H,28,29,30)
InChIKeyRZVJDMGRXDQGLN-UHFFFAOYSA-N
XLogP3.03
TPSA189.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.54
LogP ≤ 53.03
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 8-butanoyloxypyrene-1,3,6-trisulfonic acid?
The IUPAC name of 8-butanoyloxypyrene-1,3,6-trisulfonic acid (CID 4063568) is 8-butanoyloxypyrene-1,3,6-trisulfonic acid.
What is the SMILES notation for 8-butanoyloxypyrene-1,3,6-trisulfonic acid?
The canonical SMILES for 8-butanoyloxypyrene-1,3,6-trisulfonic acid is CCCC(=O)Oc1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c43.
What is the InChIKey of 8-butanoyloxypyrene-1,3,6-trisulfonic acid?
The InChIKey is RZVJDMGRXDQGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O11S3/c1-2-3-18(21)31-14-8-15(32(22,23)24)11-6-7-13-17(34(28,29)30)9-16(33(25,26)27)12-5-4-10(14)19(11)20(12)13/h4-9H,2-3H2,1H3,(H,22,23,24)(H,25,26,27)(H,28,29,30).
What are the key properties of 8-butanoyloxypyrene-1,3,6-trisulfonic acid?
8-butanoyloxypyrene-1,3,6-trisulfonic acid has a molecular weight of 528.54 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butanoyloxypyrene-1,3,6-trisulfonic acid is sourced from PubChem (CID 4063568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).