trisodium;8-[(2,2,2-trifluoroacetyl)amino]pyrene-1,3,6-trisulfonate

C18H7F3NNa3O10S3 — CID 11814154

IUPACtrisodium;8-[(2,2,2-trifluoroacetyl)amino]pyrene-1,3,6-trisulfonate
SMILESO=C(Nc1cc(S(=O)(=O)[O-])c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c43)C(F)(F)F.[Na+].[Na+].[Na+]
InChIInChI=1S/C18H10F3NO10S3.3Na/c19-18(20,21)17(23)22-11-5-12(33(24,25)26)8-3-4-10-14(35(30,31)32)6-13(34(27,28)29)9-2-1-7(11)15(8)16(9)10;;;/h1-6H,(H,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-3
InChIKeyWGSCKDROPYDKFY-UHFFFAOYSA-K
MW619.42 g/mol
LogP-7.19
Rot. Bonds4

About trisodium;8-[(2,2,2-trifluoroacetyl)amino]pyrene-1,3,6-trisulfonate

trisodium;8-[(2,2,2-trifluoroacetyl)amino]pyrene-1,3,6-trisulfonate (PubChem CID 11814154) has the molecular formula C18H7F3NNa3O10S3 and a molecular weight of 619.42 g/mol. Its IUPAC name is trisodium;8-[(2,2,2-trifluoroacetyl)amino]pyrene-1,3,6-trisulfonate.

Molecular Properties

Compound Nametrisodium;8-[(2,2,2-trifluoroacetyl)amino]pyrene-1,3,6-trisulfonate
PubChem CID11814154
Molecular FormulaC18H7F3NNa3O10S3
Molecular Weight619.42 g/mol
Exact Mass618.89
IUPAC Nametrisodium;8-[(2,2,2-trifluoroacetyl)amino]pyrene-1,3,6-trisulfonate
SMILESO=C(Nc1cc(S(=O)(=O)[O-])c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c43)C(F)(F)F.[Na+].[Na+].[Na+]
InChIInChI=1S/C18H10F3NO10S3.3Na/c19-18(20,21)17(23)22-11-5-12(33(24,25)26)8-3-4-10-14(35(30,31)32)6-13(34(27,28)29)9-2-1-7(11)15(8)16(9)10;;;/h1-6H,(H,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-3
InChIKeyWGSCKDROPYDKFY-UHFFFAOYSA-K
XLogP-7.19
TPSA200.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.42
LogP ≤ 5-7.19
H-Bond Donors ≤ 51
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-[(2,2,2-trifluoroacetyl)amino]pyrene-1,3,6-trisulfonate?
The IUPAC name of trisodium;8-[(2,2,2-trifluoroacetyl)amino]pyrene-1,3,6-trisulfonate (CID 11814154) is trisodium;8-[(2,2,2-trifluoroacetyl)amino]pyrene-1,3,6-trisulfonate.
What is the SMILES notation for trisodium;8-[(2,2,2-trifluoroacetyl)amino]pyrene-1,3,6-trisulfonate?
The canonical SMILES for trisodium;8-[(2,2,2-trifluoroacetyl)amino]pyrene-1,3,6-trisulfonate is O=C(Nc1cc(S(=O)(=O)[O-])c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c43)C(F)(F)F.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;8-[(2,2,2-trifluoroacetyl)amino]pyrene-1,3,6-trisulfonate?
The InChIKey is WGSCKDROPYDKFY-UHFFFAOYSA-K. The full InChI is InChI=1S/C18H10F3NO10S3.3Na/c19-18(20,21)17(23)22-11-5-12(33(24,25)26)8-3-4-10-14(35(30,31)32)6-13(34(27,28)29)9-2-1-7(11)15(8)16(9)10;;;/h1-6H,(H,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-3.
What are the key properties of trisodium;8-[(2,2,2-trifluoroacetyl)amino]pyrene-1,3,6-trisulfonate?
trisodium;8-[(2,2,2-trifluoroacetyl)amino]pyrene-1,3,6-trisulfonate has a molecular weight of 619.42 g/mol, XLogP of -7.19, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;8-[(2,2,2-trifluoroacetyl)amino]pyrene-1,3,6-trisulfonate is sourced from PubChem (CID 11814154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).