[2,6-bis(3-butoxyphenyl)phenyl] trifluoromethanesulfonate

C27H29F3O5S — CID 154574401

IUPAC[2,6-bis(3-butoxyphenyl)phenyl] trifluoromethanesulfonate
SMILESCCCCOc1cccc(-c2cccc(-c3cccc(OCCCC)c3)c2OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C27H29F3O5S/c1-3-5-16-33-22-12-7-10-20(18-22)24-14-9-15-25(26(24)35-36(31,32)27(28,29)30)21-11-8-13-23(19-21)34-17-6-4-2/h7-15,18-19H,3-6,16-17H2,1-2H3
InChIKeyOUVOCWSIKYBGSR-UHFFFAOYSA-N
MW522.59 g/mol
LogP7.61
Rot. Bonds12

About [2,6-bis(3-butoxyphenyl)phenyl] trifluoromethanesulfonate

[2,6-bis(3-butoxyphenyl)phenyl] trifluoromethanesulfonate (PubChem CID 154574401) has the molecular formula C27H29F3O5S and a molecular weight of 522.59 g/mol. Its IUPAC name is [2,6-bis(3-butoxyphenyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2,6-bis(3-butoxyphenyl)phenyl] trifluoromethanesulfonate
PubChem CID154574401
Molecular FormulaC27H29F3O5S
Molecular Weight522.59 g/mol
Exact Mass522.17
IUPAC Name[2,6-bis(3-butoxyphenyl)phenyl] trifluoromethanesulfonate
SMILESCCCCOc1cccc(-c2cccc(-c3cccc(OCCCC)c3)c2OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C27H29F3O5S/c1-3-5-16-33-22-12-7-10-20(18-22)24-14-9-15-25(26(24)35-36(31,32)27(28,29)30)21-11-8-13-23(19-21)34-17-6-4-2/h7-15,18-19H,3-6,16-17H2,1-2H3
InChIKeyOUVOCWSIKYBGSR-UHFFFAOYSA-N
XLogP7.61
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.59
LogP ≤ 57.61
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 [2,6-bis(3-butoxyphenyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [2,6-bis(3-butoxyphenyl)phenyl] trifluoromethanesulfonate (CID 154574401) is [2,6-bis(3-butoxyphenyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2,6-bis(3-butoxyphenyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2,6-bis(3-butoxyphenyl)phenyl] trifluoromethanesulfonate is CCCCOc1cccc(-c2cccc(-c3cccc(OCCCC)c3)c2OS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of [2,6-bis(3-butoxyphenyl)phenyl] trifluoromethanesulfonate?
The InChIKey is OUVOCWSIKYBGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3O5S/c1-3-5-16-33-22-12-7-10-20(18-22)24-14-9-15-25(26(24)35-36(31,32)27(28,29)30)21-11-8-13-23(19-21)34-17-6-4-2/h7-15,18-19H,3-6,16-17H2,1-2H3.
What are the key properties of [2,6-bis(3-butoxyphenyl)phenyl] trifluoromethanesulfonate?
[2,6-bis(3-butoxyphenyl)phenyl] trifluoromethanesulfonate has a molecular weight of 522.59 g/mol, XLogP of 7.61, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-bis(3-butoxyphenyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 154574401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).