[(E)-3,4,4-trifluoro-1-hydroxy-1-(4-methoxyphenyl)but-2-en-2-yl] 4-methylbenzenesulfonate

C18H17F3O5S — CID 15261500

IUPAC[(E)-3,4,4-trifluoro-1-hydroxy-1-(4-methoxyphenyl)but-2-en-2-yl] 4-methylbenzenesulfonate
SMILESCOc1ccc(C(O)/C(OS(=O)(=O)c2ccc(C)cc2)=C(\F)C(F)F)cc1
InChIInChI=1S/C18H17F3O5S/c1-11-3-9-14(10-4-11)27(23,24)26-17(15(19)18(20)21)16(22)12-5-7-13(25-2)8-6-12/h3-10,16,18,22H,1-2H3/b17-15+
InChIKeyOKPAEAUOZYBYTJ-BMRADRMJSA-N
MW402.39 g/mol
LogP3.89
Rot. Bonds7

About [(E)-3,4,4-trifluoro-1-hydroxy-1-(4-methoxyphenyl)but-2-en-2-yl] 4-methylbenzenesulfonate

[(E)-3,4,4-trifluoro-1-hydroxy-1-(4-methoxyphenyl)but-2-en-2-yl] 4-methylbenzenesulfonate (PubChem CID 15261500) has the molecular formula C18H17F3O5S and a molecular weight of 402.39 g/mol. Its IUPAC name is [(E)-3,4,4-trifluoro-1-hydroxy-1-(4-methoxyphenyl)but-2-en-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(E)-3,4,4-trifluoro-1-hydroxy-1-(4-methoxyphenyl)but-2-en-2-yl] 4-methylbenzenesulfonate
PubChem CID15261500
Molecular FormulaC18H17F3O5S
Molecular Weight402.39 g/mol
Exact Mass402.07
IUPAC Name[(E)-3,4,4-trifluoro-1-hydroxy-1-(4-methoxyphenyl)but-2-en-2-yl] 4-methylbenzenesulfonate
SMILESCOc1ccc(C(O)/C(OS(=O)(=O)c2ccc(C)cc2)=C(\F)C(F)F)cc1
InChIInChI=1S/C18H17F3O5S/c1-11-3-9-14(10-4-11)27(23,24)26-17(15(19)18(20)21)16(22)12-5-7-13(25-2)8-6-12/h3-10,16,18,22H,1-2H3/b17-15+
InChIKeyOKPAEAUOZYBYTJ-BMRADRMJSA-N
XLogP3.89
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-(Benzenesulfinyl)-2,2-difluoro-1-(4-methoxyphenyl)ethanol
CID 11638185
[2,2-Difluoro-1-(4-methoxyphenyl)ethenyl] 4-methylbenzenesulfonate
CID 102261047
(1R,3R)-2,2-difluoro-1,3-bis(4-methoxyphenyl)propane-1,3-diol
CID 11198109
2-(4-Methoxyphenyl)ethyl 4-methylbenzenesulfonate
CID 285384
3-(4-Methoxyphenyl)propyl 4-methylbenzenesulfonate
CID 640212
(r)-1-(4-Methoxyphenyl)-2-(p-tolylsulfonyloxy)ethanol
CID 11267239
(r)-1-(4-Benzyloxyphenyl)-2-(p-tolylsulfonyloxy)ethanol
CID 11418112
1-[3-[[4-(Difluoromethylsulfonyl)phenyl]methoxy]phenyl]ethanol
CID 71858076
alpha-(Phenylsulfonyldifluoromethyl)-4-methoxybenzenemethanol
CID 14291990
1,2-Propanediol, 3-phenoxy-, 1-(4-methylbenzenesulfonate)
CID 111460
4-Methylbenzenesulfonic acid (Z)-1-(trifluoromethyl)-2-(4-methoxyphenyl)-2-phenylethenyl ester
CID 101450005
2,2-Bis(benzenesulfonyl)-2-fluoro-1-(4-methoxyphenyl)ethanol
CID 101783922

Frequently Asked Questions

What is the IUPAC name of [(E)-3,4,4-trifluoro-1-hydroxy-1-(4-methoxyphenyl)but-2-en-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(E)-3,4,4-trifluoro-1-hydroxy-1-(4-methoxyphenyl)but-2-en-2-yl] 4-methylbenzenesulfonate (CID 15261500) is [(E)-3,4,4-trifluoro-1-hydroxy-1-(4-methoxyphenyl)but-2-en-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(E)-3,4,4-trifluoro-1-hydroxy-1-(4-methoxyphenyl)but-2-en-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(E)-3,4,4-trifluoro-1-hydroxy-1-(4-methoxyphenyl)but-2-en-2-yl] 4-methylbenzenesulfonate is COc1ccc(C(O)/C(OS(=O)(=O)c2ccc(C)cc2)=C(\F)C(F)F)cc1.
What is the InChIKey of [(E)-3,4,4-trifluoro-1-hydroxy-1-(4-methoxyphenyl)but-2-en-2-yl] 4-methylbenzenesulfonate?
The InChIKey is OKPAEAUOZYBYTJ-BMRADRMJSA-N. The full InChI is InChI=1S/C18H17F3O5S/c1-11-3-9-14(10-4-11)27(23,24)26-17(15(19)18(20)21)16(22)12-5-7-13(25-2)8-6-12/h3-10,16,18,22H,1-2H3/b17-15+.
What are the key properties of [(E)-3,4,4-trifluoro-1-hydroxy-1-(4-methoxyphenyl)but-2-en-2-yl] 4-methylbenzenesulfonate?
[(E)-3,4,4-trifluoro-1-hydroxy-1-(4-methoxyphenyl)but-2-en-2-yl] 4-methylbenzenesulfonate has a molecular weight of 402.39 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3,4,4-trifluoro-1-hydroxy-1-(4-methoxyphenyl)but-2-en-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 15261500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).