[1,4-bis(4-methylphenyl)-9,10-dioxoanthracen-2-yl] trifluoromethanesulfonate

C29H19F3O5S — CID 53392923

IUPAC[1,4-bis(4-methylphenyl)-9,10-dioxoanthracen-2-yl] trifluoromethanesulfonate
SMILESCc1ccc(-c2cc(OS(=O)(=O)C(F)(F)F)c(-c3ccc(C)cc3)c3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C29H19F3O5S/c1-16-7-11-18(12-8-16)22-15-23(37-38(35,36)29(30,31)32)24(19-13-9-17(2)10-14-19)26-25(22)27(33)20-5-3-4-6-21(20)28(26)34/h3-15H,1-2H3
InChIKeyMOYLJJHPJUNVGQ-UHFFFAOYSA-N
MW536.53 g/mol
LogP6.64
Rot. Bonds4

About [1,4-bis(4-methylphenyl)-9,10-dioxoanthracen-2-yl] trifluoromethanesulfonate

[1,4-bis(4-methylphenyl)-9,10-dioxoanthracen-2-yl] trifluoromethanesulfonate (PubChem CID 53392923) has the molecular formula C29H19F3O5S and a molecular weight of 536.53 g/mol. Its IUPAC name is [1,4-bis(4-methylphenyl)-9,10-dioxoanthracen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1,4-bis(4-methylphenyl)-9,10-dioxoanthracen-2-yl] trifluoromethanesulfonate
PubChem CID53392923
Molecular FormulaC29H19F3O5S
Molecular Weight536.53 g/mol
Exact Mass536.09
IUPAC Name[1,4-bis(4-methylphenyl)-9,10-dioxoanthracen-2-yl] trifluoromethanesulfonate
SMILESCc1ccc(-c2cc(OS(=O)(=O)C(F)(F)F)c(-c3ccc(C)cc3)c3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C29H19F3O5S/c1-16-7-11-18(12-8-16)22-15-23(37-38(35,36)29(30,31)32)24(19-13-9-17(2)10-14-19)26-25(22)27(33)20-5-3-4-6-21(20)28(26)34/h3-15H,1-2H3
InChIKeyMOYLJJHPJUNVGQ-UHFFFAOYSA-N
XLogP6.64
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.53
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1,4-bis(4-methylphenyl)-9,10-dioxoanthracen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [1,4-bis(4-methylphenyl)-9,10-dioxoanthracen-2-yl] trifluoromethanesulfonate (CID 53392923) is [1,4-bis(4-methylphenyl)-9,10-dioxoanthracen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1,4-bis(4-methylphenyl)-9,10-dioxoanthracen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [1,4-bis(4-methylphenyl)-9,10-dioxoanthracen-2-yl] trifluoromethanesulfonate is Cc1ccc(-c2cc(OS(=O)(=O)C(F)(F)F)c(-c3ccc(C)cc3)c3c2C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of [1,4-bis(4-methylphenyl)-9,10-dioxoanthracen-2-yl] trifluoromethanesulfonate?
The InChIKey is MOYLJJHPJUNVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F3O5S/c1-16-7-11-18(12-8-16)22-15-23(37-38(35,36)29(30,31)32)24(19-13-9-17(2)10-14-19)26-25(22)27(33)20-5-3-4-6-21(20)28(26)34/h3-15H,1-2H3.
What are the key properties of [1,4-bis(4-methylphenyl)-9,10-dioxoanthracen-2-yl] trifluoromethanesulfonate?
[1,4-bis(4-methylphenyl)-9,10-dioxoanthracen-2-yl] trifluoromethanesulfonate has a molecular weight of 536.53 g/mol, XLogP of 6.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,4-bis(4-methylphenyl)-9,10-dioxoanthracen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 53392923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).