[2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] anthracene-9-carboxylate

C37H28F2O4S — CID 88900539

IUPAC[2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] anthracene-9-carboxylate
SMILESCc1ccc(C(c2ccccc2)(c2ccccc2)S(=O)(=O)C(F)(F)COC(=O)c2c3ccccc3cc3ccccc23)cc1
InChIInChI=1S/C37H28F2O4S/c1-26-20-22-31(23-21-26)37(29-14-4-2-5-15-29,30-16-6-3-7-17-30)44(41,42)36(38,39)25-43-35(40)34-32-18-10-8-12-27(32)24-28-13-9-11-19-33(28)34/h2-24H,25H2,1H3
InChIKeyPQKJCONUXOWMCY-UHFFFAOYSA-N
MW606.69 g/mol
LogP8.46
Rot. Bonds8

About [2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] anthracene-9-carboxylate

[2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] anthracene-9-carboxylate (PubChem CID 88900539) has the molecular formula C37H28F2O4S and a molecular weight of 606.69 g/mol. Its IUPAC name is [2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] anthracene-9-carboxylate.

Molecular Properties

Compound Name[2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] anthracene-9-carboxylate
PubChem CID88900539
Molecular FormulaC37H28F2O4S
Molecular Weight606.69 g/mol
Exact Mass606.17
IUPAC Name[2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] anthracene-9-carboxylate
SMILESCc1ccc(C(c2ccccc2)(c2ccccc2)S(=O)(=O)C(F)(F)COC(=O)c2c3ccccc3cc3ccccc23)cc1
InChIInChI=1S/C37H28F2O4S/c1-26-20-22-31(23-21-26)37(29-14-4-2-5-15-29,30-16-6-3-7-17-30)44(41,42)36(38,39)25-43-35(40)34-32-18-10-8-12-27(32)24-28-13-9-11-19-33(28)34/h2-24H,25H2,1H3
InChIKeyPQKJCONUXOWMCY-UHFFFAOYSA-N
XLogP8.46
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.69
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

Diisobutyl 3,9-perylenedicarboxylate
CID 75973
[5-(Benzoyloxymethyl)phenanthren-4-yl]methyl benzoate
CID 349015
10-(Benzenesulfonyl)deca-2,8-diynyl anthracene-1-carboxylate
CID 10097271
10-(Benzenesulfonyl)deca-2,8-diynyl anthracene-2-carboxylate
CID 10255195
9-Naphthalen-2-ylsulfonylnona-2,7-diynyl anthracene-2-carboxylate
CID 44326753
9-Naphthalen-2-ylsulfonylnona-2,7-diynyl anthracene-1-carboxylate
CID 44326767
10-Naphthalen-2-ylsulfonyldeca-2,8-diynyl anthracene-2-carboxylate
CID 44326883
11-(Benzenesulfonyl)undeca-2,9-diynyl anthracene-1-carboxylate
CID 44326989
11-Naphthalen-2-ylsulfonylundeca-2,9-diynyl anthracene-1-carboxylate
CID 44326991
10-Naphthalen-2-ylsulfonyldeca-2,8-diynyl anthracene-1-carboxylate
CID 44326994
11-Naphthalen-2-ylsulfonylundeca-2,9-diynyl anthracene-2-carboxylate
CID 44327004
9-(Benzenesulfonyl)nona-2,7-diynyl anthracene-2-carboxylate
CID 44327179

Frequently Asked Questions

What is the IUPAC name of [2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] anthracene-9-carboxylate?
The IUPAC name of [2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] anthracene-9-carboxylate (CID 88900539) is [2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] anthracene-9-carboxylate.
What is the SMILES notation for [2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] anthracene-9-carboxylate?
The canonical SMILES for [2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] anthracene-9-carboxylate is Cc1ccc(C(c2ccccc2)(c2ccccc2)S(=O)(=O)C(F)(F)COC(=O)c2c3ccccc3cc3ccccc23)cc1.
What is the InChIKey of [2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] anthracene-9-carboxylate?
The InChIKey is PQKJCONUXOWMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28F2O4S/c1-26-20-22-31(23-21-26)37(29-14-4-2-5-15-29,30-16-6-3-7-17-30)44(41,42)36(38,39)25-43-35(40)34-32-18-10-8-12-27(32)24-28-13-9-11-19-33(28)34/h2-24H,25H2,1H3.
What are the key properties of [2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] anthracene-9-carboxylate?
[2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] anthracene-9-carboxylate has a molecular weight of 606.69 g/mol, XLogP of 8.46, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] anthracene-9-carboxylate is sourced from PubChem (CID 88900539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).