(9,10-dioxoanthracen-2-yl)methyl 2-[[3-(1,1,1-trifluoropropan-2-yl)phenyl]methylsulfanyl]acetate

C27H21F3O4S — CID 135019776

IUPAC(9,10-dioxoanthracen-2-yl)methyl 2-[[3-(1,1,1-trifluoropropan-2-yl)phenyl]methylsulfanyl]acetate
SMILESCC(c1cccc(CSCC(=O)OCc2ccc3c(c2)C(=O)c2ccccc2C3=O)c1)C(F)(F)F
InChIInChI=1S/C27H21F3O4S/c1-16(27(28,29)30)19-6-4-5-18(11-19)14-35-15-24(31)34-13-17-9-10-22-23(12-17)26(33)21-8-3-2-7-20(21)25(22)32/h2-12,16H,13-15H2,1H3
InChIKeyJXCZUOSQJNYIOE-UHFFFAOYSA-N
MW498.52 g/mol
LogP6.10
Rot. Bonds7

About (9,10-dioxoanthracen-2-yl)methyl 2-[[3-(1,1,1-trifluoropropan-2-yl)phenyl]methylsulfanyl]acetate

(9,10-dioxoanthracen-2-yl)methyl 2-[[3-(1,1,1-trifluoropropan-2-yl)phenyl]methylsulfanyl]acetate (PubChem CID 135019776) has the molecular formula C27H21F3O4S and a molecular weight of 498.52 g/mol. Its IUPAC name is (9,10-dioxoanthracen-2-yl)methyl 2-[[3-(1,1,1-trifluoropropan-2-yl)phenyl]methylsulfanyl]acetate.

Molecular Properties

Compound Name(9,10-dioxoanthracen-2-yl)methyl 2-[[3-(1,1,1-trifluoropropan-2-yl)phenyl]methylsulfanyl]acetate
PubChem CID135019776
Molecular FormulaC27H21F3O4S
Molecular Weight498.52 g/mol
Exact Mass498.11
IUPAC Name(9,10-dioxoanthracen-2-yl)methyl 2-[[3-(1,1,1-trifluoropropan-2-yl)phenyl]methylsulfanyl]acetate
SMILESCC(c1cccc(CSCC(=O)OCc2ccc3c(c2)C(=O)c2ccccc2C3=O)c1)C(F)(F)F
InChIInChI=1S/C27H21F3O4S/c1-16(27(28,29)30)19-6-4-5-18(11-19)14-35-15-24(31)34-13-17-9-10-22-23(12-17)26(33)21-8-3-2-7-20(21)25(22)32/h2-12,16H,13-15H2,1H3
InChIKeyJXCZUOSQJNYIOE-UHFFFAOYSA-N
XLogP6.10
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.52
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (9,10-dioxoanthracen-2-yl)methyl 2-[[3-(1,1,1-trifluoropropan-2-yl)phenyl]methylsulfanyl]acetate with MolForge

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Related Compounds

bis[(9,10-dioxoanthracen-2-yl)methyl] pentanedioate
CID 21120719
2-(aminooxymethyl)anthracene-9,10-dione
CID 11402535
ethyl 2-(2-oxo-2-phenylmethoxyethyl)sulfanylacetate
CID 4101849
(9,10-dioxoanthracen-2-yl)methyl (2,5-dioxopyrrolidin-1-yl) carbonate
CID 137390827
2-(3-methylbutan-2-yloxymethyl)anthracene-9,10-dione
CID 138749434
2-(3-bromo-3-methyl-2-oxobutyl)fluoren-9-one
CID 160739386
[amino-[(9,10-dioxoanthracen-2-yl)methylsulfanyl]methylidene]azanium bromide
CID 162330372
benzyl 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]acetate
CID 2608857
[9-oxo-7-[(2,2,2-trifluoroacetyl)oxymethyl]fluoren-3-yl]boronic acid
CID 10712802
dimethyl 2,2-bis[(9,10-dioxoanthracen-2-yl)methyl]propanedioate
CID 4660560
2-methylpropyl 2-[(3-carbamothioylphenyl)methylsulfanyl]acetate
CID 82177858
2-[[3-(dimethylsulfamoyl)phenyl]methylsulfanyl]-N-(1-phenylethyl)acetamide
CID 43000872

Frequently Asked Questions

What is the IUPAC name of (9,10-dioxoanthracen-2-yl)methyl 2-[[3-(1,1,1-trifluoropropan-2-yl)phenyl]methylsulfanyl]acetate?
The IUPAC name of (9,10-dioxoanthracen-2-yl)methyl 2-[[3-(1,1,1-trifluoropropan-2-yl)phenyl]methylsulfanyl]acetate (CID 135019776) is (9,10-dioxoanthracen-2-yl)methyl 2-[[3-(1,1,1-trifluoropropan-2-yl)phenyl]methylsulfanyl]acetate.
What is the SMILES notation for (9,10-dioxoanthracen-2-yl)methyl 2-[[3-(1,1,1-trifluoropropan-2-yl)phenyl]methylsulfanyl]acetate?
The canonical SMILES for (9,10-dioxoanthracen-2-yl)methyl 2-[[3-(1,1,1-trifluoropropan-2-yl)phenyl]methylsulfanyl]acetate is CC(c1cccc(CSCC(=O)OCc2ccc3c(c2)C(=O)c2ccccc2C3=O)c1)C(F)(F)F.
What is the InChIKey of (9,10-dioxoanthracen-2-yl)methyl 2-[[3-(1,1,1-trifluoropropan-2-yl)phenyl]methylsulfanyl]acetate?
The InChIKey is JXCZUOSQJNYIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3O4S/c1-16(27(28,29)30)19-6-4-5-18(11-19)14-35-15-24(31)34-13-17-9-10-22-23(12-17)26(33)21-8-3-2-7-20(21)25(22)32/h2-12,16H,13-15H2,1H3.
What are the key properties of (9,10-dioxoanthracen-2-yl)methyl 2-[[3-(1,1,1-trifluoropropan-2-yl)phenyl]methylsulfanyl]acetate?
(9,10-dioxoanthracen-2-yl)methyl 2-[[3-(1,1,1-trifluoropropan-2-yl)phenyl]methylsulfanyl]acetate has a molecular weight of 498.52 g/mol, XLogP of 6.10, 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-(1,1,1-trifluoropropan-2-yl)phenyl]methylsulfanyl]acetate is sourced from PubChem (CID 135019776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).