[4-(2-methoxyethyl)phenyl] 4-fluoro-3-(trifluoromethyl)benzenesulfonate

C16H14F4O4S — CID 52746580

IUPAC[4-(2-methoxyethyl)phenyl] 4-fluoro-3-(trifluoromethyl)benzenesulfonate
SMILESCOCCc1ccc(OS(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H14F4O4S/c1-23-9-8-11-2-4-12(5-3-11)24-25(21,22)13-6-7-15(17)14(10-13)16(18,19)20/h2-7,10H,8-9H2,1H3
InChIKeyZFTSDSZBBHHFNP-UHFFFAOYSA-N
MW378.34 g/mol
LogP3.80
Rot. Bonds6

About [4-(2-methoxyethyl)phenyl] 4-fluoro-3-(trifluoromethyl)benzenesulfonate

[4-(2-methoxyethyl)phenyl] 4-fluoro-3-(trifluoromethyl)benzenesulfonate (PubChem CID 52746580) has the molecular formula C16H14F4O4S and a molecular weight of 378.34 g/mol. Its IUPAC name is [4-(2-methoxyethyl)phenyl] 4-fluoro-3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[4-(2-methoxyethyl)phenyl] 4-fluoro-3-(trifluoromethyl)benzenesulfonate
PubChem CID52746580
Molecular FormulaC16H14F4O4S
Molecular Weight378.34 g/mol
Exact Mass378.05
IUPAC Name[4-(2-methoxyethyl)phenyl] 4-fluoro-3-(trifluoromethyl)benzenesulfonate
SMILESCOCCc1ccc(OS(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H14F4O4S/c1-23-9-8-11-2-4-12(5-3-11)24-25(21,22)13-6-7-15(17)14(10-13)16(18,19)20/h2-7,10H,8-9H2,1H3
InChIKeyZFTSDSZBBHHFNP-UHFFFAOYSA-N
XLogP3.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(3,4-difluorophenyl) 4-fluoro-3-(trifluoromethyl)benzenesulfonate
CID 52746589
phenyl 4-fluoro-3-(trifluoromethyl)benzenesulfonate
CID 52746551
[4-(2-methoxyethyl)phenyl] 4-(3-chloropropyl)benzenesulfonate
CID 52847438
[4-(2-methoxyethyl)phenyl] 1,3-dimethyl-2-oxobenzimidazole-5-sulfonate
CID 49453856
2-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-(2-methoxyethyl)amino]acetamide
CID 47090036
4-[4-(2-methoxyethyl)phenoxy]benzenesulfonyl chloride
CID 43110134
(4-tert-butylphenyl) 4-(2-methoxyethoxy)benzenesulfonate
CID 35292720
[4-[[2-methoxyethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4619004
1,2-difluoro-4-(2-methoxyethyl)benzene
CID 18372069
[4-(3-oxobutyl)phenyl] 3-(trifluoromethoxy)benzenesulfonate
CID 52561338
(2-methylquinolin-8-yl) 4-fluoro-3-(trifluoromethyl)benzenesulfonate
CID 52746582
2,2-difluoro-2-[4-(2-methoxyethyl)phenoxy]acetic acid
CID 43651958

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxyethyl)phenyl] 4-fluoro-3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [4-(2-methoxyethyl)phenyl] 4-fluoro-3-(trifluoromethyl)benzenesulfonate (CID 52746580) is [4-(2-methoxyethyl)phenyl] 4-fluoro-3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [4-(2-methoxyethyl)phenyl] 4-fluoro-3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [4-(2-methoxyethyl)phenyl] 4-fluoro-3-(trifluoromethyl)benzenesulfonate is COCCc1ccc(OS(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)cc1.
What is the InChIKey of [4-(2-methoxyethyl)phenyl] 4-fluoro-3-(trifluoromethyl)benzenesulfonate?
The InChIKey is ZFTSDSZBBHHFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F4O4S/c1-23-9-8-11-2-4-12(5-3-11)24-25(21,22)13-6-7-15(17)14(10-13)16(18,19)20/h2-7,10H,8-9H2,1H3.
What are the key properties of [4-(2-methoxyethyl)phenyl] 4-fluoro-3-(trifluoromethyl)benzenesulfonate?
[4-(2-methoxyethyl)phenyl] 4-fluoro-3-(trifluoromethyl)benzenesulfonate has a molecular weight of 378.34 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxyethyl)phenyl] 4-fluoro-3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 52746580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).