[4-(4-butoxy-3-fluorophenyl)-2-methylphenyl] trifluoromethanesulfonate

C18H18F4O4S — CID 89362065

IUPAC[4-(4-butoxy-3-fluorophenyl)-2-methylphenyl] trifluoromethanesulfonate
SMILESCCCCOc1ccc(-c2ccc(OS(=O)(=O)C(F)(F)F)c(C)c2)cc1F
InChIInChI=1S/C18H18F4O4S/c1-3-4-9-25-17-8-6-14(11-15(17)19)13-5-7-16(12(2)10-13)26-27(23,24)18(20,21)22/h5-8,10-11H,3-4,9H2,1-2H3
InChIKeyLHIMSOGNPBKUED-UHFFFAOYSA-N
MW406.40 g/mol
LogP5.21
Rot. Bonds7

About [4-(4-butoxy-3-fluorophenyl)-2-methylphenyl] trifluoromethanesulfonate

[4-(4-butoxy-3-fluorophenyl)-2-methylphenyl] trifluoromethanesulfonate (PubChem CID 89362065) has the molecular formula C18H18F4O4S and a molecular weight of 406.40 g/mol. Its IUPAC name is [4-(4-butoxy-3-fluorophenyl)-2-methylphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(4-butoxy-3-fluorophenyl)-2-methylphenyl] trifluoromethanesulfonate
PubChem CID89362065
Molecular FormulaC18H18F4O4S
Molecular Weight406.40 g/mol
Exact Mass406.09
IUPAC Name[4-(4-butoxy-3-fluorophenyl)-2-methylphenyl] trifluoromethanesulfonate
SMILESCCCCOc1ccc(-c2ccc(OS(=O)(=O)C(F)(F)F)c(C)c2)cc1F
InChIInChI=1S/C18H18F4O4S/c1-3-4-9-25-17-8-6-14(11-15(17)19)13-5-7-16(12(2)10-13)26-27(23,24)18(20,21)22/h5-8,10-11H,3-4,9H2,1-2H3
InChIKeyLHIMSOGNPBKUED-UHFFFAOYSA-N
XLogP5.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.40
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methyl-4-pentylphenyl) trifluoromethanesulfonate
CID 91185525
4-(3-fluoro-4-heptoxyphenyl)benzoic acid
CID 54109245
4-(3-fluoro-4-hexoxyphenyl)benzoic acid
CID 54340941
2-fluoro-4-(3-fluoro-4-propoxyphenyl)-1-propoxybenzene
CID 19799924
1-butoxy-4-[4-(4-ethylphenyl)phenyl]-2-fluorobenzene
CID 23391143
2-methyl-4-(4-propylphenyl)phenol;[2-methyl-4-(4-propylphenyl)phenyl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 158365524
1-butoxy-2-fluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]benzene
CID 23391139
2-ethoxy-5-(3-fluoro-4-propoxyphenyl)benzoic acid
CID 69110371
[2-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] propanoate
CID 54154987
3-fluoro-4-octoxybenzoic acid;hydrochloride
CID 70117838
[6-(2,6-difluoro-4-pentylphenyl)-1,8-difluoronaphthalen-2-yl] trifluoromethanesulfonate
CID 139849944
2-(4-decoxy-2,3-difluorophenyl)-4-(4-decoxy-3-fluorophenyl)benzoic acid
CID 67899323

Frequently Asked Questions

What is the IUPAC name of [4-(4-butoxy-3-fluorophenyl)-2-methylphenyl] trifluoromethanesulfonate?
The IUPAC name of [4-(4-butoxy-3-fluorophenyl)-2-methylphenyl] trifluoromethanesulfonate (CID 89362065) is [4-(4-butoxy-3-fluorophenyl)-2-methylphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(4-butoxy-3-fluorophenyl)-2-methylphenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-(4-butoxy-3-fluorophenyl)-2-methylphenyl] trifluoromethanesulfonate is CCCCOc1ccc(-c2ccc(OS(=O)(=O)C(F)(F)F)c(C)c2)cc1F.
What is the InChIKey of [4-(4-butoxy-3-fluorophenyl)-2-methylphenyl] trifluoromethanesulfonate?
The InChIKey is LHIMSOGNPBKUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4O4S/c1-3-4-9-25-17-8-6-14(11-15(17)19)13-5-7-16(12(2)10-13)26-27(23,24)18(20,21)22/h5-8,10-11H,3-4,9H2,1-2H3.
What are the key properties of [4-(4-butoxy-3-fluorophenyl)-2-methylphenyl] trifluoromethanesulfonate?
[4-(4-butoxy-3-fluorophenyl)-2-methylphenyl] trifluoromethanesulfonate has a molecular weight of 406.40 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-butoxy-3-fluorophenyl)-2-methylphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 89362065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).