(9-oxoxanthen-2-yl)-[2-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-phenylsulfanium

C29H18F5O4S+ — CID 164746645

IUPAC(9-oxoxanthen-2-yl)-[2-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-phenylsulfanium
SMILESO=C(OCC(F)(F)C(F)(F)F)c1ccccc1[S+](c1ccccc1)c1ccc2oc3ccccc3c(=O)c2c1
InChIInChI=1S/C29H18F5O4S/c30-28(31,29(32,33)34)17-37-27(36)21-11-5-7-13-25(21)39(18-8-2-1-3-9-18)19-14-15-24-22(16-19)26(35)20-10-4-6-12-23(20)38-24/h1-16H,17H2/q+1
InChIKeyBXAVLOSZHIINCI-UHFFFAOYSA-N
MW557.52 g/mol
LogP7.40
Rot. Bonds6

About (9-oxoxanthen-2-yl)-[2-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-phenylsulfanium

(9-oxoxanthen-2-yl)-[2-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-phenylsulfanium (PubChem CID 164746645) has the molecular formula C29H18F5O4S+ and a molecular weight of 557.52 g/mol. Its IUPAC name is (9-oxoxanthen-2-yl)-[2-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-phenylsulfanium.

Molecular Properties

Compound Name(9-oxoxanthen-2-yl)-[2-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-phenylsulfanium
PubChem CID164746645
Molecular FormulaC29H18F5O4S+
Molecular Weight557.52 g/mol
Exact Mass557.08
IUPAC Name(9-oxoxanthen-2-yl)-[2-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-phenylsulfanium
SMILESO=C(OCC(F)(F)C(F)(F)F)c1ccccc1[S+](c1ccccc1)c1ccc2oc3ccccc3c(=O)c2c1
InChIInChI=1S/C29H18F5O4S/c30-28(31,29(32,33)34)17-37-27(36)21-11-5-7-13-25(21)39(18-8-2-1-3-9-18)19-14-15-24-22(16-19)26(35)20-10-4-6-12-23(20)38-24/h1-16H,17H2/q+1
InChIKeyBXAVLOSZHIINCI-UHFFFAOYSA-N
XLogP7.40
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.52
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (9-oxoxanthen-2-yl)-[2-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-phenylsulfanium with MolForge

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

Launch Full Analysis

Related Compounds

(9-oxoxanthen-2-yl)-diphenylsulfanium;trifluoromethanesulfonate
CID 23035018
[4-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-diphenylsulfanium
CID 164746595
(9-oxoxanthen-2-yl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 87537436
(2-ethoxycarbonylphenyl)-diphenylsulfanium
CID 164746764
[2-(2-oxopropoxycarbonyl)phenyl]-diphenylsulfanium
CID 164747236
2-(2,2,2-trifluoroethyl)xanthen-9-one
CID 155571799
ethyl 9-oxoxanthene-1-carboxylate
CID 174406406
trifluoromethanesulfonic acid;xanthen-9-one
CID 161488852
ethyl 3,12-dioxopyrano[3,2-a]xanthene-2-carboxylate
CID 102107921
diphenyl-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]carbonylphenyl]sulfanium
CID 171589936
[3,5-bis(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium
CID 177131618
ethane-1,2-diol;2-methoxyxanthen-9-one
CID 126598327

Frequently Asked Questions

What is the IUPAC name of (9-oxoxanthen-2-yl)-[2-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-phenylsulfanium?
The IUPAC name of (9-oxoxanthen-2-yl)-[2-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-phenylsulfanium (CID 164746645) is (9-oxoxanthen-2-yl)-[2-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-phenylsulfanium.
What is the SMILES notation for (9-oxoxanthen-2-yl)-[2-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-phenylsulfanium?
The canonical SMILES for (9-oxoxanthen-2-yl)-[2-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-phenylsulfanium is O=C(OCC(F)(F)C(F)(F)F)c1ccccc1[S+](c1ccccc1)c1ccc2oc3ccccc3c(=O)c2c1.
What is the InChIKey of (9-oxoxanthen-2-yl)-[2-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-phenylsulfanium?
The InChIKey is BXAVLOSZHIINCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18F5O4S/c30-28(31,29(32,33)34)17-37-27(36)21-11-5-7-13-25(21)39(18-8-2-1-3-9-18)19-14-15-24-22(16-19)26(35)20-10-4-6-12-23(20)38-24/h1-16H,17H2/q+1.
What are the key properties of (9-oxoxanthen-2-yl)-[2-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-phenylsulfanium?
(9-oxoxanthen-2-yl)-[2-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-phenylsulfanium has a molecular weight of 557.52 g/mol, XLogP of 7.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9-oxoxanthen-2-yl)-[2-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-phenylsulfanium is sourced from PubChem (CID 164746645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).