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

C17H9Na3O10S3 — CID 2762661

IUPACtrisodium;8-methoxypyrene-1,3,6-trisulfonate
SMILESCOc1cc(S(=O)(=O)[O-])c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c43.[Na+].[Na+].[Na+]
InChIInChI=1S/C17H12O10S3.3Na/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);;;/q;3*+1/p-3
InChIKeyGUGNSJAORJLKGP-UHFFFAOYSA-K
MW538.42 g/mol
LogP-7.68
Rot. Bonds4

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

trisodium;8-methoxypyrene-1,3,6-trisulfonate (PubChem CID 2762661) has the molecular formula C17H9Na3O10S3 and a molecular weight of 538.42 g/mol. Its IUPAC name is trisodium;8-methoxypyrene-1,3,6-trisulfonate.

Molecular Properties

Compound Nametrisodium;8-methoxypyrene-1,3,6-trisulfonate
PubChem CID2762661
Molecular FormulaC17H9Na3O10S3
Molecular Weight538.42 g/mol
Exact Mass537.91
IUPAC Nametrisodium;8-methoxypyrene-1,3,6-trisulfonate
SMILESCOc1cc(S(=O)(=O)[O-])c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c43.[Na+].[Na+].[Na+]
InChIInChI=1S/C17H12O10S3.3Na/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);;;/q;3*+1/p-3
InChIKeyGUGNSJAORJLKGP-UHFFFAOYSA-K
XLogP-7.68
TPSA180.83 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.42
LogP ≤ 5-7.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 trisodium;8-methoxypyrene-1,3,6-trisulfonate?
The IUPAC name of trisodium;8-methoxypyrene-1,3,6-trisulfonate (CID 2762661) is trisodium;8-methoxypyrene-1,3,6-trisulfonate.
What is the SMILES notation for trisodium;8-methoxypyrene-1,3,6-trisulfonate?
The canonical SMILES for trisodium;8-methoxypyrene-1,3,6-trisulfonate is COc1cc(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-methoxypyrene-1,3,6-trisulfonate?
The InChIKey is GUGNSJAORJLKGP-UHFFFAOYSA-K. The full InChI is InChI=1S/C17H12O10S3.3Na/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);;;/q;3*+1/p-3.
What are the key properties of trisodium;8-methoxypyrene-1,3,6-trisulfonate?
trisodium;8-methoxypyrene-1,3,6-trisulfonate has a molecular weight of 538.42 g/mol, XLogP of -7.68, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;8-methoxypyrene-1,3,6-trisulfonate is sourced from PubChem (CID 2762661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).