[3-[2,6-dimethyl-4-(3-methylsulfanylpropoxy)phenyl]phenyl] trifluoromethanesulfonate

C19H21F3O4S2 — CID 144792078

IUPAC[3-[2,6-dimethyl-4-(3-methylsulfanylpropoxy)phenyl]phenyl] trifluoromethanesulfonate
SMILESCSCCCOc1cc(C)c(-c2cccc(OS(=O)(=O)C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C19H21F3O4S2/c1-13-10-17(25-8-5-9-27-3)11-14(2)18(13)15-6-4-7-16(12-15)26-28(23,24)19(20,21)22/h4,6-7,10-12H,5,8-9H2,1-3H3
InChIKeyLWMWVDVLARUGBU-UHFFFAOYSA-N
MW434.50 g/mol
LogP5.33
Rot. Bonds8

About [3-[2,6-dimethyl-4-(3-methylsulfanylpropoxy)phenyl]phenyl] trifluoromethanesulfonate

[3-[2,6-dimethyl-4-(3-methylsulfanylpropoxy)phenyl]phenyl] trifluoromethanesulfonate (PubChem CID 144792078) has the molecular formula C19H21F3O4S2 and a molecular weight of 434.50 g/mol. Its IUPAC name is [3-[2,6-dimethyl-4-(3-methylsulfanylpropoxy)phenyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[2,6-dimethyl-4-(3-methylsulfanylpropoxy)phenyl]phenyl] trifluoromethanesulfonate
PubChem CID144792078
Molecular FormulaC19H21F3O4S2
Molecular Weight434.50 g/mol
Exact Mass434.08
IUPAC Name[3-[2,6-dimethyl-4-(3-methylsulfanylpropoxy)phenyl]phenyl] trifluoromethanesulfonate
SMILESCSCCCOc1cc(C)c(-c2cccc(OS(=O)(=O)C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C19H21F3O4S2/c1-13-10-17(25-8-5-9-27-3)11-14(2)18(13)15-6-4-7-16(12-15)26-28(23,24)19(20,21)22/h4,6-7,10-12H,5,8-9H2,1-3H3
InChIKeyLWMWVDVLARUGBU-UHFFFAOYSA-N
XLogP5.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.50
LogP ≤ 55.33
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 [3-[2,6-dimethyl-4-(3-methylsulfanylpropoxy)phenyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-[2,6-dimethyl-4-(3-methylsulfanylpropoxy)phenyl]phenyl] trifluoromethanesulfonate (CID 144792078) is [3-[2,6-dimethyl-4-(3-methylsulfanylpropoxy)phenyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[2,6-dimethyl-4-(3-methylsulfanylpropoxy)phenyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-[2,6-dimethyl-4-(3-methylsulfanylpropoxy)phenyl]phenyl] trifluoromethanesulfonate is CSCCCOc1cc(C)c(-c2cccc(OS(=O)(=O)C(F)(F)F)c2)c(C)c1.
What is the InChIKey of [3-[2,6-dimethyl-4-(3-methylsulfanylpropoxy)phenyl]phenyl] trifluoromethanesulfonate?
The InChIKey is LWMWVDVLARUGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3O4S2/c1-13-10-17(25-8-5-9-27-3)11-14(2)18(13)15-6-4-7-16(12-15)26-28(23,24)19(20,21)22/h4,6-7,10-12H,5,8-9H2,1-3H3.
What are the key properties of [3-[2,6-dimethyl-4-(3-methylsulfanylpropoxy)phenyl]phenyl] trifluoromethanesulfonate?
[3-[2,6-dimethyl-4-(3-methylsulfanylpropoxy)phenyl]phenyl] trifluoromethanesulfonate has a molecular weight of 434.50 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2,6-dimethyl-4-(3-methylsulfanylpropoxy)phenyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 144792078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).