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

C17H12O10S3 — CID 2762662

IUPAC8-methoxypyrene-1,3,6-trisulfonic acid
SMILESCOc1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c43
InChIInChI=1S/C17H12O10S3/c1-27-12-6-13(28(18,19)20)9-4-5-11-15(30(24,25)26)7-14(29(21,22)23)10-3-2-8(12)16(9)17(10)11/h2-7H,1H3,(H,18,19,20)(H,21,22,23)(H,24,25,26)
InChIKeyCTERCLHSWSQHSD-UHFFFAOYSA-N
MW472.47 g/mol
LogP2.33
Rot. Bonds4

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

8-methoxypyrene-1,3,6-trisulfonic acid (PubChem CID 2762662) has the molecular formula C17H12O10S3 and a molecular weight of 472.47 g/mol. Its IUPAC name is 8-methoxypyrene-1,3,6-trisulfonic acid.

Molecular Properties

Compound Name8-methoxypyrene-1,3,6-trisulfonic acid
PubChem CID2762662
Molecular FormulaC17H12O10S3
Molecular Weight472.47 g/mol
Exact Mass471.96
IUPAC Name8-methoxypyrene-1,3,6-trisulfonic acid
SMILESCOc1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c43
InChIInChI=1S/C17H12O10S3/c1-27-12-6-13(28(18,19)20)9-4-5-11-15(30(24,25)26)7-14(29(21,22)23)10-3-2-8(12)16(9)17(10)11/h2-7H,1H3,(H,18,19,20)(H,21,22,23)(H,24,25,26)
InChIKeyCTERCLHSWSQHSD-UHFFFAOYSA-N
XLogP2.33
TPSA172.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-methoxypyrene-1,3,6-trisulfonic acid?
The IUPAC name of 8-methoxypyrene-1,3,6-trisulfonic acid (CID 2762662) is 8-methoxypyrene-1,3,6-trisulfonic acid.
What is the SMILES notation for 8-methoxypyrene-1,3,6-trisulfonic acid?
The canonical SMILES for 8-methoxypyrene-1,3,6-trisulfonic acid is COc1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c43.
What is the InChIKey of 8-methoxypyrene-1,3,6-trisulfonic acid?
The InChIKey is CTERCLHSWSQHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O10S3/c1-27-12-6-13(28(18,19)20)9-4-5-11-15(30(24,25)26)7-14(29(21,22)23)10-3-2-8(12)16(9)17(10)11/h2-7H,1H3,(H,18,19,20)(H,21,22,23)(H,24,25,26).
What are the key properties of 8-methoxypyrene-1,3,6-trisulfonic acid?
8-methoxypyrene-1,3,6-trisulfonic acid has a molecular weight of 472.47 g/mol, XLogP of 2.33, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxypyrene-1,3,6-trisulfonic acid is sourced from PubChem (CID 2762662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).