[(7-acetyl-9-oxoxanthen-2-yl)-phenyl-λ3-iodanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C25H14F9IO6S — CID 153325710

IUPAC[(7-acetyl-9-oxoxanthen-2-yl)-phenyl-λ3-iodanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCC(=O)c1ccc2oc3ccc(I(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c4ccccc4)cc3c(=O)c2c1
InChIInChI=1S/C25H14F9IO6S/c1-13(36)14-7-9-19-17(11-14)21(37)18-12-16(8-10-20(18)40-19)35(15-5-3-2-4-6-15)41-42(38,39)25(33,34)23(28,29)22(26,27)24(30,31)32/h2-12H,1H3
InChIKeyQYESMVZDPBJDPK-UHFFFAOYSA-N
MW740.33 g/mol
LogP7.38
Rot. Bonds8

About [(7-acetyl-9-oxoxanthen-2-yl)-phenyl-λ3-iodanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[(7-acetyl-9-oxoxanthen-2-yl)-phenyl-λ3-iodanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 153325710) has the molecular formula C25H14F9IO6S and a molecular weight of 740.33 g/mol. Its IUPAC name is [(7-acetyl-9-oxoxanthen-2-yl)-phenyl-λ3-iodanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[(7-acetyl-9-oxoxanthen-2-yl)-phenyl-λ3-iodanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID153325710
Molecular FormulaC25H14F9IO6S
Molecular Weight740.33 g/mol
Exact Mass739.94
IUPAC Name[(7-acetyl-9-oxoxanthen-2-yl)-phenyl-λ3-iodanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCC(=O)c1ccc2oc3ccc(I(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c4ccccc4)cc3c(=O)c2c1
InChIInChI=1S/C25H14F9IO6S/c1-13(36)14-7-9-19-17(11-14)21(37)18-12-16(8-10-20(18)40-19)35(15-5-3-2-4-6-15)41-42(38,39)25(33,34)23(28,29)22(26,27)24(30,31)32/h2-12H,1H3
InChIKeyQYESMVZDPBJDPK-UHFFFAOYSA-N
XLogP7.38
TPSA90.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.33
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(7-acetyl-9-oxoxanthen-2-yl)-phenyl-λ3-iodanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [(7-acetyl-9-oxoxanthen-2-yl)-phenyl-λ3-iodanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 153325710) is [(7-acetyl-9-oxoxanthen-2-yl)-phenyl-λ3-iodanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [(7-acetyl-9-oxoxanthen-2-yl)-phenyl-λ3-iodanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [(7-acetyl-9-oxoxanthen-2-yl)-phenyl-λ3-iodanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CC(=O)c1ccc2oc3ccc(I(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c4ccccc4)cc3c(=O)c2c1.
What is the InChIKey of [(7-acetyl-9-oxoxanthen-2-yl)-phenyl-λ3-iodanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is QYESMVZDPBJDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14F9IO6S/c1-13(36)14-7-9-19-17(11-14)21(37)18-12-16(8-10-20(18)40-19)35(15-5-3-2-4-6-15)41-42(38,39)25(33,34)23(28,29)22(26,27)24(30,31)32/h2-12H,1H3.
What are the key properties of [(7-acetyl-9-oxoxanthen-2-yl)-phenyl-λ3-iodanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[(7-acetyl-9-oxoxanthen-2-yl)-phenyl-λ3-iodanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 740.33 g/mol, XLogP of 7.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(7-acetyl-9-oxoxanthen-2-yl)-phenyl-λ3-iodanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 153325710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).