[4-(3-fluoro-4-phenylmethoxyphenyl)-2-methylphenyl] trifluoromethanesulfonate

C21H16F4O4S — CID 23539030

IUPAC[4-(3-fluoro-4-phenylmethoxyphenyl)-2-methylphenyl] trifluoromethanesulfonate
SMILESCc1cc(-c2ccc(OCc3ccccc3)c(F)c2)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C21H16F4O4S/c1-14-11-16(7-9-19(14)29-30(26,27)21(23,24)25)17-8-10-20(18(22)12-17)28-13-15-5-3-2-4-6-15/h2-12H,13H2,1H3
InChIKeyRFCMXSZOCOASKH-UHFFFAOYSA-N
MW440.41 g/mol
LogP5.61
Rot. Bonds6

About [4-(3-fluoro-4-phenylmethoxyphenyl)-2-methylphenyl] trifluoromethanesulfonate

[4-(3-fluoro-4-phenylmethoxyphenyl)-2-methylphenyl] trifluoromethanesulfonate (PubChem CID 23539030) has the molecular formula C21H16F4O4S and a molecular weight of 440.41 g/mol. Its IUPAC name is [4-(3-fluoro-4-phenylmethoxyphenyl)-2-methylphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(3-fluoro-4-phenylmethoxyphenyl)-2-methylphenyl] trifluoromethanesulfonate
PubChem CID23539030
Molecular FormulaC21H16F4O4S
Molecular Weight440.41 g/mol
Exact Mass440.07
IUPAC Name[4-(3-fluoro-4-phenylmethoxyphenyl)-2-methylphenyl] trifluoromethanesulfonate
SMILESCc1cc(-c2ccc(OCc3ccccc3)c(F)c2)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C21H16F4O4S/c1-14-11-16(7-9-19(14)29-30(26,27)21(23,24)25)17-8-10-20(18(22)12-17)28-13-15-5-3-2-4-6-15/h2-12H,13H2,1H3
InChIKeyRFCMXSZOCOASKH-UHFFFAOYSA-N
XLogP5.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.41
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 [4-(3-fluoro-4-phenylmethoxyphenyl)-2-methylphenyl] trifluoromethanesulfonate?
The IUPAC name of [4-(3-fluoro-4-phenylmethoxyphenyl)-2-methylphenyl] trifluoromethanesulfonate (CID 23539030) is [4-(3-fluoro-4-phenylmethoxyphenyl)-2-methylphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(3-fluoro-4-phenylmethoxyphenyl)-2-methylphenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-(3-fluoro-4-phenylmethoxyphenyl)-2-methylphenyl] trifluoromethanesulfonate is Cc1cc(-c2ccc(OCc3ccccc3)c(F)c2)ccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [4-(3-fluoro-4-phenylmethoxyphenyl)-2-methylphenyl] trifluoromethanesulfonate?
The InChIKey is RFCMXSZOCOASKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4O4S/c1-14-11-16(7-9-19(14)29-30(26,27)21(23,24)25)17-8-10-20(18(22)12-17)28-13-15-5-3-2-4-6-15/h2-12H,13H2,1H3.
What are the key properties of [4-(3-fluoro-4-phenylmethoxyphenyl)-2-methylphenyl] trifluoromethanesulfonate?
[4-(3-fluoro-4-phenylmethoxyphenyl)-2-methylphenyl] trifluoromethanesulfonate has a molecular weight of 440.41 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-fluoro-4-phenylmethoxyphenyl)-2-methylphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 23539030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).