trisodium;8-butanoyloxypyrene-1,3,6-trisulfonate

C20H13Na3O11S3 — CID 11387779

IUPACtrisodium;8-butanoyloxypyrene-1,3,6-trisulfonate
SMILESCCCC(=O)Oc1cc(S(=O)(=O)[O-])c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c43.[Na+].[Na+].[Na+]
InChIInChI=1S/C20H16O11S3.3Na/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);;;/q;3*+1/p-3
InChIKeyAXRHQOVIZNDJOE-UHFFFAOYSA-K
MW594.48 g/mol
LogP-6.99
Rot. Bonds6

About trisodium;8-butanoyloxypyrene-1,3,6-trisulfonate

trisodium;8-butanoyloxypyrene-1,3,6-trisulfonate (PubChem CID 11387779) has the molecular formula C20H13Na3O11S3 and a molecular weight of 594.48 g/mol. Its IUPAC name is trisodium;8-butanoyloxypyrene-1,3,6-trisulfonate.

Molecular Properties

Compound Nametrisodium;8-butanoyloxypyrene-1,3,6-trisulfonate
PubChem CID11387779
Molecular FormulaC20H13Na3O11S3
Molecular Weight594.48 g/mol
Exact Mass593.93
IUPAC Nametrisodium;8-butanoyloxypyrene-1,3,6-trisulfonate
SMILESCCCC(=O)Oc1cc(S(=O)(=O)[O-])c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c43.[Na+].[Na+].[Na+]
InChIInChI=1S/C20H16O11S3.3Na/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);;;/q;3*+1/p-3
InChIKeyAXRHQOVIZNDJOE-UHFFFAOYSA-K
XLogP-6.99
TPSA197.90 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.48
LogP ≤ 5-6.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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 trisodium;8-butanoyloxypyrene-1,3,6-trisulfonate?
The IUPAC name of trisodium;8-butanoyloxypyrene-1,3,6-trisulfonate (CID 11387779) is trisodium;8-butanoyloxypyrene-1,3,6-trisulfonate.
What is the SMILES notation for trisodium;8-butanoyloxypyrene-1,3,6-trisulfonate?
The canonical SMILES for trisodium;8-butanoyloxypyrene-1,3,6-trisulfonate is CCCC(=O)Oc1cc(S(=O)(=O)[O-])c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c43.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;8-butanoyloxypyrene-1,3,6-trisulfonate?
The InChIKey is AXRHQOVIZNDJOE-UHFFFAOYSA-K. The full InChI is InChI=1S/C20H16O11S3.3Na/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);;;/q;3*+1/p-3.
What are the key properties of trisodium;8-butanoyloxypyrene-1,3,6-trisulfonate?
trisodium;8-butanoyloxypyrene-1,3,6-trisulfonate has a molecular weight of 594.48 g/mol, XLogP of -6.99, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;8-butanoyloxypyrene-1,3,6-trisulfonate is sourced from PubChem (CID 11387779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).