[8-(naphthalene-1-carbonyl)-5-pentoxynaphthalen-2-yl] trifluoromethanesulfonate

C27H23F3O5S — CID 87083971

IUPAC[8-(naphthalene-1-carbonyl)-5-pentoxynaphthalen-2-yl] trifluoromethanesulfonate
SMILESCCCCCOc1ccc(C(=O)c2cccc3ccccc23)c2cc(OS(=O)(=O)C(F)(F)F)ccc12
InChIInChI=1S/C27H23F3O5S/c1-2-3-6-16-34-25-15-14-23(26(31)22-11-7-9-18-8-4-5-10-20(18)22)24-17-19(12-13-21(24)25)35-36(32,33)27(28,29)30/h4-5,7-15,17H,2-3,6,16H2,1H3
InChIKeyIWGGTBYTGVLEET-UHFFFAOYSA-N
MW516.54 g/mol
LogP7.02
Rot. Bonds9

About [8-(naphthalene-1-carbonyl)-5-pentoxynaphthalen-2-yl] trifluoromethanesulfonate

[8-(naphthalene-1-carbonyl)-5-pentoxynaphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 87083971) has the molecular formula C27H23F3O5S and a molecular weight of 516.54 g/mol. Its IUPAC name is [8-(naphthalene-1-carbonyl)-5-pentoxynaphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[8-(naphthalene-1-carbonyl)-5-pentoxynaphthalen-2-yl] trifluoromethanesulfonate
PubChem CID87083971
Molecular FormulaC27H23F3O5S
Molecular Weight516.54 g/mol
Exact Mass516.12
IUPAC Name[8-(naphthalene-1-carbonyl)-5-pentoxynaphthalen-2-yl] trifluoromethanesulfonate
SMILESCCCCCOc1ccc(C(=O)c2cccc3ccccc23)c2cc(OS(=O)(=O)C(F)(F)F)ccc12
InChIInChI=1S/C27H23F3O5S/c1-2-3-6-16-34-25-15-14-23(26(31)22-11-7-9-18-8-4-5-10-20(18)22)24-17-19(12-13-21(24)25)35-36(32,33)27(28,29)30/h4-5,7-15,17H,2-3,6,16H2,1H3
InChIKeyIWGGTBYTGVLEET-UHFFFAOYSA-N
XLogP7.02
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.54
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 [8-(naphthalene-1-carbonyl)-5-pentoxynaphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [8-(naphthalene-1-carbonyl)-5-pentoxynaphthalen-2-yl] trifluoromethanesulfonate (CID 87083971) is [8-(naphthalene-1-carbonyl)-5-pentoxynaphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [8-(naphthalene-1-carbonyl)-5-pentoxynaphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [8-(naphthalene-1-carbonyl)-5-pentoxynaphthalen-2-yl] trifluoromethanesulfonate is CCCCCOc1ccc(C(=O)c2cccc3ccccc23)c2cc(OS(=O)(=O)C(F)(F)F)ccc12.
What is the InChIKey of [8-(naphthalene-1-carbonyl)-5-pentoxynaphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is IWGGTBYTGVLEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3O5S/c1-2-3-6-16-34-25-15-14-23(26(31)22-11-7-9-18-8-4-5-10-20(18)22)24-17-19(12-13-21(24)25)35-36(32,33)27(28,29)30/h4-5,7-15,17H,2-3,6,16H2,1H3.
What are the key properties of [8-(naphthalene-1-carbonyl)-5-pentoxynaphthalen-2-yl] trifluoromethanesulfonate?
[8-(naphthalene-1-carbonyl)-5-pentoxynaphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 516.54 g/mol, XLogP of 7.02, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(naphthalene-1-carbonyl)-5-pentoxynaphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 87083971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).