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

C26H27Na3O10S3 — CID 14099332

IUPACtrisodium;8-decoxypyrene-1,3,6-trisulfonate
SMILESCCCCCCCCCCOc1cc(S(=O)(=O)[O-])c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c43.[Na+].[Na+].[Na+]
InChIInChI=1S/C26H30O10S3.3Na/c1-2-3-4-5-6-7-8-9-14-36-21-15-22(37(27,28)29)18-12-13-20-24(39(33,34)35)16-23(38(30,31)32)19-11-10-17(21)25(18)26(19)20;;;/h10-13,15-16H,2-9,14H2,1H3,(H,27,28,29)(H,30,31,32)(H,33,34,35);;;/q;3*+1/p-3
InChIKeyQCUZHGJICAILDV-UHFFFAOYSA-K
MW664.66 g/mol
LogP-4.17
Rot. Bonds13

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

trisodium;8-decoxypyrene-1,3,6-trisulfonate (PubChem CID 14099332) has the molecular formula C26H27Na3O10S3 and a molecular weight of 664.66 g/mol. Its IUPAC name is trisodium;8-decoxypyrene-1,3,6-trisulfonate.

Molecular Properties

Compound Nametrisodium;8-decoxypyrene-1,3,6-trisulfonate
PubChem CID14099332
Molecular FormulaC26H27Na3O10S3
Molecular Weight664.66 g/mol
Exact Mass664.05
IUPAC Nametrisodium;8-decoxypyrene-1,3,6-trisulfonate
SMILESCCCCCCCCCCOc1cc(S(=O)(=O)[O-])c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c43.[Na+].[Na+].[Na+]
InChIInChI=1S/C26H30O10S3.3Na/c1-2-3-4-5-6-7-8-9-14-36-21-15-22(37(27,28)29)18-12-13-20-24(39(33,34)35)16-23(38(30,31)32)19-11-10-17(21)25(18)26(19)20;;;/h10-13,15-16H,2-9,14H2,1H3,(H,27,28,29)(H,30,31,32)(H,33,34,35);;;/q;3*+1/p-3
InChIKeyQCUZHGJICAILDV-UHFFFAOYSA-K
XLogP-4.17
TPSA180.83 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.66
LogP ≤ 5-4.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-decoxypyrene-1,3,6-trisulfonate?
The IUPAC name of trisodium;8-decoxypyrene-1,3,6-trisulfonate (CID 14099332) is trisodium;8-decoxypyrene-1,3,6-trisulfonate.
What is the SMILES notation for trisodium;8-decoxypyrene-1,3,6-trisulfonate?
The canonical SMILES for trisodium;8-decoxypyrene-1,3,6-trisulfonate is CCCCCCCCCCOc1cc(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-decoxypyrene-1,3,6-trisulfonate?
The InChIKey is QCUZHGJICAILDV-UHFFFAOYSA-K. The full InChI is InChI=1S/C26H30O10S3.3Na/c1-2-3-4-5-6-7-8-9-14-36-21-15-22(37(27,28)29)18-12-13-20-24(39(33,34)35)16-23(38(30,31)32)19-11-10-17(21)25(18)26(19)20;;;/h10-13,15-16H,2-9,14H2,1H3,(H,27,28,29)(H,30,31,32)(H,33,34,35);;;/q;3*+1/p-3.
What are the key properties of trisodium;8-decoxypyrene-1,3,6-trisulfonate?
trisodium;8-decoxypyrene-1,3,6-trisulfonate has a molecular weight of 664.66 g/mol, XLogP of -4.17, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;8-decoxypyrene-1,3,6-trisulfonate is sourced from PubChem (CID 14099332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).