tetrasodium;8-oxidopyrene-1,3,6-trisulfonate

C16H6Na4O10S3 — CID 102350369

IUPACtetrasodium;8-oxidopyrene-1,3,6-trisulfonate
SMILESO=S(=O)([O-])c1cc([O-])c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c34.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C16H10O10S3.4Na/c17-11-5-12(27(18,19)20)8-3-4-10-14(29(24,25)26)6-13(28(21,22)23)9-2-1-7(11)15(8)16(9)10;;;;/h1-6,17H,(H,18,19,20)(H,21,22,23)(H,24,25,26);;;;/q;4*+1/p-4
InChIKeyUAPOGBAYKAHZBK-UHFFFAOYSA-J
MW546.38 g/mol
LogP-11.61
Rot. Bonds3

About tetrasodium;8-oxidopyrene-1,3,6-trisulfonate

tetrasodium;8-oxidopyrene-1,3,6-trisulfonate (PubChem CID 102350369) has the molecular formula C16H6Na4O10S3 and a molecular weight of 546.38 g/mol. Its IUPAC name is tetrasodium;8-oxidopyrene-1,3,6-trisulfonate.

Molecular Properties

Compound Nametetrasodium;8-oxidopyrene-1,3,6-trisulfonate
PubChem CID102350369
Molecular FormulaC16H6Na4O10S3
Molecular Weight546.38 g/mol
Exact Mass545.87
IUPAC Nametetrasodium;8-oxidopyrene-1,3,6-trisulfonate
SMILESO=S(=O)([O-])c1cc([O-])c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c34.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C16H10O10S3.4Na/c17-11-5-12(27(18,19)20)8-3-4-10-14(29(24,25)26)6-13(28(21,22)23)9-2-1-7(11)15(8)16(9)10;;;;/h1-6,17H,(H,18,19,20)(H,21,22,23)(H,24,25,26);;;;/q;4*+1/p-4
InChIKeyUAPOGBAYKAHZBK-UHFFFAOYSA-J
XLogP-11.61
TPSA194.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.38
LogP ≤ 5-11.61
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 tetrasodium;8-oxidopyrene-1,3,6-trisulfonate?
The IUPAC name of tetrasodium;8-oxidopyrene-1,3,6-trisulfonate (CID 102350369) is tetrasodium;8-oxidopyrene-1,3,6-trisulfonate.
What is the SMILES notation for tetrasodium;8-oxidopyrene-1,3,6-trisulfonate?
The canonical SMILES for tetrasodium;8-oxidopyrene-1,3,6-trisulfonate is O=S(=O)([O-])c1cc([O-])c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c34.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;8-oxidopyrene-1,3,6-trisulfonate?
The InChIKey is UAPOGBAYKAHZBK-UHFFFAOYSA-J. The full InChI is InChI=1S/C16H10O10S3.4Na/c17-11-5-12(27(18,19)20)8-3-4-10-14(29(24,25)26)6-13(28(21,22)23)9-2-1-7(11)15(8)16(9)10;;;;/h1-6,17H,(H,18,19,20)(H,21,22,23)(H,24,25,26);;;;/q;4*+1/p-4.
What are the key properties of tetrasodium;8-oxidopyrene-1,3,6-trisulfonate?
tetrasodium;8-oxidopyrene-1,3,6-trisulfonate has a molecular weight of 546.38 g/mol, XLogP of -11.61, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;8-oxidopyrene-1,3,6-trisulfonate is sourced from PubChem (CID 102350369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).