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

C22H14F6NO2S+ — CID 171721740

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-(10H-phenothiazin-5-ium-5-yl)benzoate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)c1ccc([S+]2c3ccccc3Nc3ccccc32)cc1
InChIInChI=1S/C22H14F6NO2S/c23-21(24,25)20(22(26,27)28)31-19(30)13-9-11-14(12-10-13)32-17-7-3-1-5-15(17)29-16-6-2-4-8-18(16)32/h1-12,20,29H/q+1
InChIKeyFOVFWIOZCUNLMO-UHFFFAOYSA-N
MW470.41 g/mol
LogP6.49
Rot. Bonds3

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

1,1,1,3,3,3-hexafluoropropan-2-yl 4-(10H-phenothiazin-5-ium-5-yl)benzoate (PubChem CID 171721740) has the molecular formula C22H14F6NO2S+ and a molecular weight of 470.41 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(10H-phenothiazin-5-ium-5-yl)benzoate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-(10H-phenothiazin-5-ium-5-yl)benzoate
PubChem CID171721740
Molecular FormulaC22H14F6NO2S+
Molecular Weight470.41 g/mol
Exact Mass470.06
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-(10H-phenothiazin-5-ium-5-yl)benzoate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)c1ccc([S+]2c3ccccc3Nc3ccccc32)cc1
InChIInChI=1S/C22H14F6NO2S/c23-21(24,25)20(22(26,27)28)31-19(30)13-9-11-14(12-10-13)32-17-7-3-1-5-15(17)29-16-6-2-4-8-18(16)32/h1-12,20,29H/q+1
InChIKeyFOVFWIOZCUNLMO-UHFFFAOYSA-N
XLogP6.49
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.41
LogP ≤ 56.49
H-Bond Donors ≤ 51
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-(10H-phenothiazin-5-ium-5-yl)benzoate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(10H-phenothiazin-5-ium-5-yl)benzoate (CID 171721740) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(10H-phenothiazin-5-ium-5-yl)benzoate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(10H-phenothiazin-5-ium-5-yl)benzoate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(10H-phenothiazin-5-ium-5-yl)benzoate is O=C(OC(C(F)(F)F)C(F)(F)F)c1ccc([S+]2c3ccccc3Nc3ccccc32)cc1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(10H-phenothiazin-5-ium-5-yl)benzoate?
The InChIKey is FOVFWIOZCUNLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F6NO2S/c23-21(24,25)20(22(26,27)28)31-19(30)13-9-11-14(12-10-13)32-17-7-3-1-5-15(17)29-16-6-2-4-8-18(16)32/h1-12,20,29H/q+1.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(10H-phenothiazin-5-ium-5-yl)benzoate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-(10H-phenothiazin-5-ium-5-yl)benzoate has a molecular weight of 470.41 g/mol, XLogP of 6.49, 3 rotatable bonds, 1 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-(10H-phenothiazin-5-ium-5-yl)benzoate is sourced from PubChem (CID 171721740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).