2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)thioxanthen-9-yl]-3,4,5,6-tetrafluorobenzoic acid

C26H19F4N2O2S+ — CID 162450249

IUPAC2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)thioxanthen-9-yl]-3,4,5,6-tetrafluorobenzoic acid
SMILESO=C(O)c1c(F)c(F)c(F)c(F)c1-c1c2ccc(=[N+]3CCC3)cc-2sc2cc(N3CCC3)ccc12
InChIInChI=1S/C26H18F4N2O2S/c27-22-20(21(26(33)34)23(28)25(30)24(22)29)19-15-5-3-13(31-7-1-8-31)11-17(15)35-18-12-14(4-6-16(18)19)32-9-2-10-32/h3-6,11-12H,1-2,7-10H2/p+1
InChIKeyYXONZOKWVJUKHQ-UHFFFAOYSA-O
MW499.51 g/mol
LogP5.31
Rot. Bonds3

About 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)thioxanthen-9-yl]-3,4,5,6-tetrafluorobenzoic acid

2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)thioxanthen-9-yl]-3,4,5,6-tetrafluorobenzoic acid (PubChem CID 162450249) has the molecular formula C26H19F4N2O2S+ and a molecular weight of 499.51 g/mol. Its IUPAC name is 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)thioxanthen-9-yl]-3,4,5,6-tetrafluorobenzoic acid.

Molecular Properties

Compound Name2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)thioxanthen-9-yl]-3,4,5,6-tetrafluorobenzoic acid
PubChem CID162450249
Molecular FormulaC26H19F4N2O2S+
Molecular Weight499.51 g/mol
Exact Mass499.11
IUPAC Name2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)thioxanthen-9-yl]-3,4,5,6-tetrafluorobenzoic acid
SMILESO=C(O)c1c(F)c(F)c(F)c(F)c1-c1c2ccc(=[N+]3CCC3)cc-2sc2cc(N3CCC3)ccc12
InChIInChI=1S/C26H18F4N2O2S/c27-22-20(21(26(33)34)23(28)25(30)24(22)29)19-15-5-3-13(31-7-1-8-31)11-17(15)35-18-12-14(4-6-16(18)19)32-9-2-10-32/h3-6,11-12H,1-2,7-10H2/p+1
InChIKeyYXONZOKWVJUKHQ-UHFFFAOYSA-O
XLogP5.31
TPSA43.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.51
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)thioxanthen-9-yl]-3,4,5,6-tetrafluorobenzoic acid?
The IUPAC name of 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)thioxanthen-9-yl]-3,4,5,6-tetrafluorobenzoic acid (CID 162450249) is 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)thioxanthen-9-yl]-3,4,5,6-tetrafluorobenzoic acid.
What is the SMILES notation for 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)thioxanthen-9-yl]-3,4,5,6-tetrafluorobenzoic acid?
The canonical SMILES for 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)thioxanthen-9-yl]-3,4,5,6-tetrafluorobenzoic acid is O=C(O)c1c(F)c(F)c(F)c(F)c1-c1c2ccc(=[N+]3CCC3)cc-2sc2cc(N3CCC3)ccc12.
What is the InChIKey of 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)thioxanthen-9-yl]-3,4,5,6-tetrafluorobenzoic acid?
The InChIKey is YXONZOKWVJUKHQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H18F4N2O2S/c27-22-20(21(26(33)34)23(28)25(30)24(22)29)19-15-5-3-13(31-7-1-8-31)11-17(15)35-18-12-14(4-6-16(18)19)32-9-2-10-32/h3-6,11-12H,1-2,7-10H2/p+1.
What are the key properties of 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)thioxanthen-9-yl]-3,4,5,6-tetrafluorobenzoic acid?
2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)thioxanthen-9-yl]-3,4,5,6-tetrafluorobenzoic acid has a molecular weight of 499.51 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)thioxanthen-9-yl]-3,4,5,6-tetrafluorobenzoic acid is sourced from PubChem (CID 162450249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).