(9,10-dioxoanthracen-2-yl)methyl 2-[[3-(2,2,2-trifluoroethyl)phenyl]methylsulfanyl]acetate

C26H19F3O4S — CID 139213140

IUPAC(9,10-dioxoanthracen-2-yl)methyl 2-[[3-(2,2,2-trifluoroethyl)phenyl]methylsulfanyl]acetate
SMILESO=C(CSCc1cccc(CC(F)(F)F)c1)OCc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C26H19F3O4S/c27-26(28,29)12-16-4-3-5-18(10-16)14-34-15-23(30)33-13-17-8-9-21-22(11-17)25(32)20-7-2-1-6-19(20)24(21)31/h1-11H,12-15H2
InChIKeyRYEQQXJZLGGDAZ-UHFFFAOYSA-N
MW484.50 g/mol
LogP5.54
Rot. Bonds7

About (9,10-dioxoanthracen-2-yl)methyl 2-[[3-(2,2,2-trifluoroethyl)phenyl]methylsulfanyl]acetate

(9,10-dioxoanthracen-2-yl)methyl 2-[[3-(2,2,2-trifluoroethyl)phenyl]methylsulfanyl]acetate (PubChem CID 139213140) has the molecular formula C26H19F3O4S and a molecular weight of 484.50 g/mol. Its IUPAC name is (9,10-dioxoanthracen-2-yl)methyl 2-[[3-(2,2,2-trifluoroethyl)phenyl]methylsulfanyl]acetate.

Molecular Properties

Compound Name(9,10-dioxoanthracen-2-yl)methyl 2-[[3-(2,2,2-trifluoroethyl)phenyl]methylsulfanyl]acetate
PubChem CID139213140
Molecular FormulaC26H19F3O4S
Molecular Weight484.50 g/mol
Exact Mass484.10
IUPAC Name(9,10-dioxoanthracen-2-yl)methyl 2-[[3-(2,2,2-trifluoroethyl)phenyl]methylsulfanyl]acetate
SMILESO=C(CSCc1cccc(CC(F)(F)F)c1)OCc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C26H19F3O4S/c27-26(28,29)12-16-4-3-5-18(10-16)14-34-15-23(30)33-13-17-8-9-21-22(11-17)25(32)20-7-2-1-6-19(20)24(21)31/h1-11H,12-15H2
InChIKeyRYEQQXJZLGGDAZ-UHFFFAOYSA-N
XLogP5.54
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.50
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

4-[2-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-[1,3]oxathiolan-2-yl]-benzoic acid
CID 9887034
Ethyl 4-[(10-oxoanthracen-9-ylidene)methyl]benzoate
CID 11057350
2-Acetoxymethylanthraquinone
CID 15440026
(3-Benzyloxycarbonylmethylsulfanyl-1,4-dioxo-1,4-dihydro-naphthalen-2-ylsulfanyl)-acetic acid benzyl ester
CID 44579619
ethyl (6E)-5-oxo-6-[[3-(trifluoromethyl)phenyl]methylidene]-7,8-dihydronaphthalene-2-carboxylate
CID 5703369
2-[[3-[2-Oxo-2-[1-[4-(trifluoromethyl)phenyl]ethoxy]ethyl]phenyl]sulfanylmethyl]benzoic acid
CID 58119467
3-(1,4-Dioxonaphthalen-2-yl)propyl naphthalene-2-carboxylate
CID 11406056
[3-(1,4-Dioxonaphthalen-2-yl)-2-methylpropyl] naphthalene-2-carboxylate
CID 11440517
[3-(1,4-Dioxonaphthalen-2-yl)-2,2-dimethylpropyl] naphthalene-2-carboxylate
CID 11440920
10-(Benzenesulfonyl)deca-2,8-diynyl 9,10-dioxoanthracene-2-carboxylate
CID 44326863
9-(Benzenesulfonyl)nona-2,7-diynyl 9,10-dioxoanthracene-2-carboxylate
CID 44326922
11-(Benzenesulfonyl)undeca-2,9-diynyl 9,10-dioxoanthracene-2-carboxylate
CID 44326990

Frequently Asked Questions

What is the IUPAC name of (9,10-dioxoanthracen-2-yl)methyl 2-[[3-(2,2,2-trifluoroethyl)phenyl]methylsulfanyl]acetate?
The IUPAC name of (9,10-dioxoanthracen-2-yl)methyl 2-[[3-(2,2,2-trifluoroethyl)phenyl]methylsulfanyl]acetate (CID 139213140) is (9,10-dioxoanthracen-2-yl)methyl 2-[[3-(2,2,2-trifluoroethyl)phenyl]methylsulfanyl]acetate.
What is the SMILES notation for (9,10-dioxoanthracen-2-yl)methyl 2-[[3-(2,2,2-trifluoroethyl)phenyl]methylsulfanyl]acetate?
The canonical SMILES for (9,10-dioxoanthracen-2-yl)methyl 2-[[3-(2,2,2-trifluoroethyl)phenyl]methylsulfanyl]acetate is O=C(CSCc1cccc(CC(F)(F)F)c1)OCc1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of (9,10-dioxoanthracen-2-yl)methyl 2-[[3-(2,2,2-trifluoroethyl)phenyl]methylsulfanyl]acetate?
The InChIKey is RYEQQXJZLGGDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3O4S/c27-26(28,29)12-16-4-3-5-18(10-16)14-34-15-23(30)33-13-17-8-9-21-22(11-17)25(32)20-7-2-1-6-19(20)24(21)31/h1-11H,12-15H2.
What are the key properties of (9,10-dioxoanthracen-2-yl)methyl 2-[[3-(2,2,2-trifluoroethyl)phenyl]methylsulfanyl]acetate?
(9,10-dioxoanthracen-2-yl)methyl 2-[[3-(2,2,2-trifluoroethyl)phenyl]methylsulfanyl]acetate has a molecular weight of 484.50 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9,10-dioxoanthracen-2-yl)methyl 2-[[3-(2,2,2-trifluoroethyl)phenyl]methylsulfanyl]acetate is sourced from PubChem (CID 139213140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).