[2,3-bis(4-octoxyphenyl)phenyl] trifluoromethanesulfonate

C35H45F3O5S — CID 87567544

IUPAC[2,3-bis(4-octoxyphenyl)phenyl] trifluoromethanesulfonate
SMILESCCCCCCCCOc1ccc(-c2cccc(OS(=O)(=O)C(F)(F)F)c2-c2ccc(OCCCCCCCC)cc2)cc1
InChIInChI=1S/C35H45F3O5S/c1-3-5-7-9-11-13-26-41-30-22-18-28(19-23-30)32-16-15-17-33(43-44(39,40)35(36,37)38)34(32)29-20-24-31(25-21-29)42-27-14-12-10-8-6-4-2/h15-25H,3-14,26-27H2,1-2H3
InChIKeyKUMDVPOKZUSLLS-UHFFFAOYSA-N
MW634.80 g/mol
LogP10.73
Rot. Bonds20

About [2,3-bis(4-octoxyphenyl)phenyl] trifluoromethanesulfonate

[2,3-bis(4-octoxyphenyl)phenyl] trifluoromethanesulfonate (PubChem CID 87567544) has the molecular formula C35H45F3O5S and a molecular weight of 634.80 g/mol. Its IUPAC name is [2,3-bis(4-octoxyphenyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2,3-bis(4-octoxyphenyl)phenyl] trifluoromethanesulfonate
PubChem CID87567544
Molecular FormulaC35H45F3O5S
Molecular Weight634.80 g/mol
Exact Mass634.29
IUPAC Name[2,3-bis(4-octoxyphenyl)phenyl] trifluoromethanesulfonate
SMILESCCCCCCCCOc1ccc(-c2cccc(OS(=O)(=O)C(F)(F)F)c2-c2ccc(OCCCCCCCC)cc2)cc1
InChIInChI=1S/C35H45F3O5S/c1-3-5-7-9-11-13-26-41-30-22-18-28(19-23-30)32-16-15-17-33(43-44(39,40)35(36,37)38)34(32)29-20-24-31(25-21-29)42-27-14-12-10-8-6-4-2/h15-25H,3-14,26-27H2,1-2H3
InChIKeyKUMDVPOKZUSLLS-UHFFFAOYSA-N
XLogP10.73
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.80
LogP ≤ 510.73
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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Related Compounds

2,3-bis(4-octoxyphenyl)benzenethiol;trifluoromethanesulfonic acid
CID 173109220
1-octoxy-3-(4-octoxyphenyl)-4-phenyl-2-(trifluoromethyl)benzene
CID 67844342
1-heptoxy-2,3-diphenylbenzene
CID 91223664
2-(4-decoxyphenyl)benzoic acid
CID 19898368
4-[2-(4-octoxyphenyl)phenyl]benzoic acid
CID 131719004
2,3-bis(4-butoxyphenyl)benzenethiol;1,1,2,3,3,3-hexafluoropropane-1-sulfonic acid
CID 173271696
[4-(2-octoxypyrimidin-5-yl)phenyl] trifluoromethanesulfonate
CID 23238465
bis(1-iodo-3-octoxy-2-phenylbenzene);sulfuric acid;tetrafluoromethane
CID 173114282
sulfanium (2-benzyl-4-octadecoxyphenyl) trifluoromethanesulfonate
CID 18458495
(2-benzyl-4-octadecoxyphenyl) trifluoromethanesulfonate;ethylsulfanium
CID 18458485
[2-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate;sulfane
CID 130176801
[2-carbonochloridoyl-6-(4-octoxyphenyl)phenyl] hydrogen carbonate
CID 54505250

Frequently Asked Questions

What is the IUPAC name of [2,3-bis(4-octoxyphenyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [2,3-bis(4-octoxyphenyl)phenyl] trifluoromethanesulfonate (CID 87567544) is [2,3-bis(4-octoxyphenyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2,3-bis(4-octoxyphenyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2,3-bis(4-octoxyphenyl)phenyl] trifluoromethanesulfonate is CCCCCCCCOc1ccc(-c2cccc(OS(=O)(=O)C(F)(F)F)c2-c2ccc(OCCCCCCCC)cc2)cc1.
What is the InChIKey of [2,3-bis(4-octoxyphenyl)phenyl] trifluoromethanesulfonate?
The InChIKey is KUMDVPOKZUSLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45F3O5S/c1-3-5-7-9-11-13-26-41-30-22-18-28(19-23-30)32-16-15-17-33(43-44(39,40)35(36,37)38)34(32)29-20-24-31(25-21-29)42-27-14-12-10-8-6-4-2/h15-25H,3-14,26-27H2,1-2H3.
What are the key properties of [2,3-bis(4-octoxyphenyl)phenyl] trifluoromethanesulfonate?
[2,3-bis(4-octoxyphenyl)phenyl] trifluoromethanesulfonate has a molecular weight of 634.80 g/mol, XLogP of 10.73, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-bis(4-octoxyphenyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 87567544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).