8-[(2,2,2-trifluoroacetyl)amino]pyrene-1,3,6-trisulfonic acid

C18H10F3NO10S3 — CID 11814155

IUPAC8-[(2,2,2-trifluoroacetyl)amino]pyrene-1,3,6-trisulfonic acid
SMILESO=C(Nc1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c43)C(F)(F)F
InChIInChI=1S/C18H10F3NO10S3/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)
InChIKeyKZAVYTNGIVYEPI-UHFFFAOYSA-N
MW553.47 g/mol
LogP2.82
Rot. Bonds4

About 8-[(2,2,2-trifluoroacetyl)amino]pyrene-1,3,6-trisulfonic acid

8-[(2,2,2-trifluoroacetyl)amino]pyrene-1,3,6-trisulfonic acid (PubChem CID 11814155) has the molecular formula C18H10F3NO10S3 and a molecular weight of 553.47 g/mol. Its IUPAC name is 8-[(2,2,2-trifluoroacetyl)amino]pyrene-1,3,6-trisulfonic acid.

Molecular Properties

Compound Name8-[(2,2,2-trifluoroacetyl)amino]pyrene-1,3,6-trisulfonic acid
PubChem CID11814155
Molecular FormulaC18H10F3NO10S3
Molecular Weight553.47 g/mol
Exact Mass552.94
IUPAC Name8-[(2,2,2-trifluoroacetyl)amino]pyrene-1,3,6-trisulfonic acid
SMILESO=C(Nc1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c43)C(F)(F)F
InChIInChI=1S/C18H10F3NO10S3/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)
InChIKeyKZAVYTNGIVYEPI-UHFFFAOYSA-N
XLogP2.82
TPSA192.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.47
LogP ≤ 52.82
H-Bond Donors ≤ 54
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'}

Analyze 8-[(2,2,2-trifluoroacetyl)amino]pyrene-1,3,6-trisulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[(2,2,2-trifluoroacetyl)amino]pyrene-1,3,6-trisulfonic acid?
The IUPAC name of 8-[(2,2,2-trifluoroacetyl)amino]pyrene-1,3,6-trisulfonic acid (CID 11814155) is 8-[(2,2,2-trifluoroacetyl)amino]pyrene-1,3,6-trisulfonic acid.
What is the SMILES notation for 8-[(2,2,2-trifluoroacetyl)amino]pyrene-1,3,6-trisulfonic acid?
The canonical SMILES for 8-[(2,2,2-trifluoroacetyl)amino]pyrene-1,3,6-trisulfonic acid is O=C(Nc1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c43)C(F)(F)F.
What is the InChIKey of 8-[(2,2,2-trifluoroacetyl)amino]pyrene-1,3,6-trisulfonic acid?
The InChIKey is KZAVYTNGIVYEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F3NO10S3/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).
What are the key properties of 8-[(2,2,2-trifluoroacetyl)amino]pyrene-1,3,6-trisulfonic acid?
8-[(2,2,2-trifluoroacetyl)amino]pyrene-1,3,6-trisulfonic acid has a molecular weight of 553.47 g/mol, XLogP of 2.82, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2,2,2-trifluoroacetyl)amino]pyrene-1,3,6-trisulfonic acid is sourced from PubChem (CID 11814155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).