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

C26H30O10S3 — CID 5047017

IUPAC8-decoxypyrene-1,3,6-trisulfonic acid
SMILESCCCCCCCCCCOc1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c43
InChIInChI=1S/C26H30O10S3/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)
InChIKeyMGFOJDWDOQGYLX-UHFFFAOYSA-N
MW598.72 g/mol
LogP5.84
Rot. Bonds13

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

8-decoxypyrene-1,3,6-trisulfonic acid (PubChem CID 5047017) has the molecular formula C26H30O10S3 and a molecular weight of 598.72 g/mol. Its IUPAC name is 8-decoxypyrene-1,3,6-trisulfonic acid.

Molecular Properties

Compound Name8-decoxypyrene-1,3,6-trisulfonic acid
PubChem CID5047017
Molecular FormulaC26H30O10S3
Molecular Weight598.72 g/mol
Exact Mass598.10
IUPAC Name8-decoxypyrene-1,3,6-trisulfonic acid
SMILESCCCCCCCCCCOc1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c43
InChIInChI=1S/C26H30O10S3/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)
InChIKeyMGFOJDWDOQGYLX-UHFFFAOYSA-N
XLogP5.84
TPSA172.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.72
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 8-decoxypyrene-1,3,6-trisulfonic acid?
The IUPAC name of 8-decoxypyrene-1,3,6-trisulfonic acid (CID 5047017) is 8-decoxypyrene-1,3,6-trisulfonic acid.
What is the SMILES notation for 8-decoxypyrene-1,3,6-trisulfonic acid?
The canonical SMILES for 8-decoxypyrene-1,3,6-trisulfonic acid is CCCCCCCCCCOc1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c43.
What is the InChIKey of 8-decoxypyrene-1,3,6-trisulfonic acid?
The InChIKey is MGFOJDWDOQGYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O10S3/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).
What are the key properties of 8-decoxypyrene-1,3,6-trisulfonic acid?
8-decoxypyrene-1,3,6-trisulfonic acid has a molecular weight of 598.72 g/mol, XLogP of 5.84, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-decoxypyrene-1,3,6-trisulfonic acid is sourced from PubChem (CID 5047017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).