[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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Related Compounds

[3-[7-methyl-8-[2-methyl-7-[3-(trifluoromethylsulfonyloxy)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl] trifluoromethanesulfonate
CID 59412889
3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]aniline
CID 72695571
2-[(3S)-6-[[3-[2,6-dimethyl-4-(3-methylsulfanylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 163527218
ethane;2-[3-(methoxymethyl)phenyl]-1,3-dimethyl-5-(3-methylsulfanylpropoxy)benzene;methyl 2-(3-oxo-1,2-dihydroinden-1-yl)acetate
CID 144802388
3-methylsulfanylpropyl trifluoromethanesulfonate
CID 131111919
[3,5-dimethyl-4-(1,3,5-trimethylpyridin-1-ium-4-yl)phenyl] trifluoromethanesulfonate
CID 58731389
5-(4-chlorobutoxy)-1,3-dimethyl-2-phenylbenzene
CID 21281265
[2-[3-(hydroxymethyl)phenyl]-3-methyl-5-(3-methylsulfonylpropoxy)phenyl]methyl acetate
CID 59342573
(3-tert-butylphenyl) trifluoromethanesulfonate
CID 22261847
(3-methyl-5-phenylphenyl) trifluoromethanesulfonate
CID 18474574
N-[3-[4-[3-(ethoxymethyl)phenyl]-3,5-dimethylphenoxy]propyl]methanesulfonamide
CID 118398659
[3-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenyl] trifluoromethanesulfonate
CID 46203862

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).