[9,10-bis(4-octoxyphenyl)-6-(trifluoromethylperoxysulfinyl)anthracen-2-yl] trifluoromethanesulfonate

C44H48F6O8S2 — CID 59680605

IUPAC[9,10-bis(4-octoxyphenyl)-6-(trifluoromethylperoxysulfinyl)anthracen-2-yl] trifluoromethanesulfonate
SMILESCCCCCCCCOc1ccc(-c2c3ccc(S(=O)OOC(F)(F)F)cc3c(-c3ccc(OCCCCCCCC)cc3)c3ccc(OS(=O)(=O)C(F)(F)F)cc23)cc1
InChIInChI=1S/C44H48F6O8S2/c1-3-5-7-9-11-13-27-54-33-19-15-31(16-20-33)41-38-26-24-36(59(51)58-57-43(45,46)47)30-40(38)42(32-17-21-34(22-18-32)55-28-14-12-10-8-6-4-2)37-25-23-35(29-39(37)41)56-60(52,53)44(48,49)50/h15-26,29-30H,3-14,27-28H2,1-2H3
InChIKeyLIYLOMQDSBMQMQ-UHFFFAOYSA-N
MW882.98 g/mol
LogP13.52
Rot. Bonds23

About [9,10-bis(4-octoxyphenyl)-6-(trifluoromethylperoxysulfinyl)anthracen-2-yl] trifluoromethanesulfonate

[9,10-bis(4-octoxyphenyl)-6-(trifluoromethylperoxysulfinyl)anthracen-2-yl] trifluoromethanesulfonate (PubChem CID 59680605) has the molecular formula C44H48F6O8S2 and a molecular weight of 882.98 g/mol. Its IUPAC name is [9,10-bis(4-octoxyphenyl)-6-(trifluoromethylperoxysulfinyl)anthracen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[9,10-bis(4-octoxyphenyl)-6-(trifluoromethylperoxysulfinyl)anthracen-2-yl] trifluoromethanesulfonate
PubChem CID59680605
Molecular FormulaC44H48F6O8S2
Molecular Weight882.98 g/mol
Exact Mass882.27
IUPAC Name[9,10-bis(4-octoxyphenyl)-6-(trifluoromethylperoxysulfinyl)anthracen-2-yl] trifluoromethanesulfonate
SMILESCCCCCCCCOc1ccc(-c2c3ccc(S(=O)OOC(F)(F)F)cc3c(-c3ccc(OCCCCCCCC)cc3)c3ccc(OS(=O)(=O)C(F)(F)F)cc23)cc1
InChIInChI=1S/C44H48F6O8S2/c1-3-5-7-9-11-13-27-54-33-19-15-31(16-20-33)41-38-26-24-36(59(51)58-57-43(45,46)47)30-40(38)42(32-17-21-34(22-18-32)55-28-14-12-10-8-6-4-2)37-25-23-35(29-39(37)41)56-60(52,53)44(48,49)50/h15-26,29-30H,3-14,27-28H2,1-2H3
InChIKeyLIYLOMQDSBMQMQ-UHFFFAOYSA-N
XLogP13.52
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.98
LogP ≤ 513.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [9,10-bis(4-octoxyphenyl)-6-(trifluoromethylperoxysulfinyl)anthracen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [9,10-bis(4-octoxyphenyl)-6-(trifluoromethylperoxysulfinyl)anthracen-2-yl] trifluoromethanesulfonate (CID 59680605) is [9,10-bis(4-octoxyphenyl)-6-(trifluoromethylperoxysulfinyl)anthracen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [9,10-bis(4-octoxyphenyl)-6-(trifluoromethylperoxysulfinyl)anthracen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [9,10-bis(4-octoxyphenyl)-6-(trifluoromethylperoxysulfinyl)anthracen-2-yl] trifluoromethanesulfonate is CCCCCCCCOc1ccc(-c2c3ccc(S(=O)OOC(F)(F)F)cc3c(-c3ccc(OCCCCCCCC)cc3)c3ccc(OS(=O)(=O)C(F)(F)F)cc23)cc1.
What is the InChIKey of [9,10-bis(4-octoxyphenyl)-6-(trifluoromethylperoxysulfinyl)anthracen-2-yl] trifluoromethanesulfonate?
The InChIKey is LIYLOMQDSBMQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48F6O8S2/c1-3-5-7-9-11-13-27-54-33-19-15-31(16-20-33)41-38-26-24-36(59(51)58-57-43(45,46)47)30-40(38)42(32-17-21-34(22-18-32)55-28-14-12-10-8-6-4-2)37-25-23-35(29-39(37)41)56-60(52,53)44(48,49)50/h15-26,29-30H,3-14,27-28H2,1-2H3.
What are the key properties of [9,10-bis(4-octoxyphenyl)-6-(trifluoromethylperoxysulfinyl)anthracen-2-yl] trifluoromethanesulfonate?
[9,10-bis(4-octoxyphenyl)-6-(trifluoromethylperoxysulfinyl)anthracen-2-yl] trifluoromethanesulfonate has a molecular weight of 882.98 g/mol, XLogP of 13.52, 23 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [9,10-bis(4-octoxyphenyl)-6-(trifluoromethylperoxysulfinyl)anthracen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 59680605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).