1,1,1,3,3,3-hexafluoropropan-2-yl 4-(10-methylphenothiazin-5-ium-5-yl)benzoate

C23H16F6NO2S+ — CID 171721954

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-(10-methylphenothiazin-5-ium-5-yl)benzoate
SMILESCN1c2ccccc2[S+](c2ccc(C(=O)OC(C(F)(F)F)C(F)(F)F)cc2)c2ccccc21
InChIInChI=1S/C23H16F6NO2S/c1-30-16-6-2-4-8-18(16)33(19-9-5-3-7-17(19)30)15-12-10-14(11-13-15)20(31)32-21(22(24,25)26)23(27,28)29/h2-13,21H,1H3/q+1
InChIKeyFQRRRXGIKXTUKQ-UHFFFAOYSA-N
MW484.44 g/mol
LogP6.51
Rot. Bonds3

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(10-methylphenothiazin-5-ium-5-yl)benzoate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-(10-methylphenothiazin-5-ium-5-yl)benzoate (PubChem CID 171721954) has the molecular formula C23H16F6NO2S+ and a molecular weight of 484.44 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(10-methylphenothiazin-5-ium-5-yl)benzoate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-(10-methylphenothiazin-5-ium-5-yl)benzoate
PubChem CID171721954
Molecular FormulaC23H16F6NO2S+
Molecular Weight484.44 g/mol
Exact Mass484.08
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-(10-methylphenothiazin-5-ium-5-yl)benzoate
SMILESCN1c2ccccc2[S+](c2ccc(C(=O)OC(C(F)(F)F)C(F)(F)F)cc2)c2ccccc21
InChIInChI=1S/C23H16F6NO2S/c1-30-16-6-2-4-8-18(16)33(19-9-5-3-7-17(19)30)15-12-10-14(11-13-15)20(31)32-21(22(24,25)26)23(27,28)29/h2-13,21H,1H3/q+1
InChIKeyFQRRRXGIKXTUKQ-UHFFFAOYSA-N
XLogP6.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.44
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(10-methylphenothiazin-5-ium-5-yl)benzoate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(10-methylphenothiazin-5-ium-5-yl)benzoate (CID 171721954) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(10-methylphenothiazin-5-ium-5-yl)benzoate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(10-methylphenothiazin-5-ium-5-yl)benzoate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(10-methylphenothiazin-5-ium-5-yl)benzoate is CN1c2ccccc2[S+](c2ccc(C(=O)OC(C(F)(F)F)C(F)(F)F)cc2)c2ccccc21.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(10-methylphenothiazin-5-ium-5-yl)benzoate?
The InChIKey is FQRRRXGIKXTUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F6NO2S/c1-30-16-6-2-4-8-18(16)33(19-9-5-3-7-17(19)30)15-12-10-14(11-13-15)20(31)32-21(22(24,25)26)23(27,28)29/h2-13,21H,1H3/q+1.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(10-methylphenothiazin-5-ium-5-yl)benzoate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-(10-methylphenothiazin-5-ium-5-yl)benzoate has a molecular weight of 484.44 g/mol, XLogP of 6.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(10-methylphenothiazin-5-ium-5-yl)benzoate is sourced from PubChem (CID 171721954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).