(3,4-difluorophenyl) 4-fluoro-3-(trifluoromethyl)benzenesulfonate

C13H6F6O3S — CID 52746589

IUPAC(3,4-difluorophenyl) 4-fluoro-3-(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)(Oc1ccc(F)c(F)c1)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C13H6F6O3S/c14-10-4-2-8(6-9(10)13(17,18)19)23(20,21)22-7-1-3-11(15)12(16)5-7/h1-6H
InChIKeyVLIAOQPJEISPIO-UHFFFAOYSA-N
MW356.24 g/mol
LogP3.89
Rot. Bonds3

About (3,4-difluorophenyl) 4-fluoro-3-(trifluoromethyl)benzenesulfonate

(3,4-difluorophenyl) 4-fluoro-3-(trifluoromethyl)benzenesulfonate (PubChem CID 52746589) has the molecular formula C13H6F6O3S and a molecular weight of 356.24 g/mol. Its IUPAC name is (3,4-difluorophenyl) 4-fluoro-3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name(3,4-difluorophenyl) 4-fluoro-3-(trifluoromethyl)benzenesulfonate
PubChem CID52746589
Molecular FormulaC13H6F6O3S
Molecular Weight356.24 g/mol
Exact Mass355.99
IUPAC Name(3,4-difluorophenyl) 4-fluoro-3-(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)(Oc1ccc(F)c(F)c1)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C13H6F6O3S/c14-10-4-2-8(6-9(10)13(17,18)19)23(20,21)22-7-1-3-11(15)12(16)5-7/h1-6H
InChIKeyVLIAOQPJEISPIO-UHFFFAOYSA-N
XLogP3.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.24
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenyl 4-fluoro-3-(trifluoromethyl)benzenesulfonate
CID 52746551
[4-(2-methoxyethyl)phenyl] 4-fluoro-3-(trifluoromethyl)benzenesulfonate
CID 52746580
(3,4-difluorophenyl) 4-methylsulfonylbenzenesulfonate
CID 31534432
(3,4-difluorophenyl) 3-chloro-4-(difluoromethoxy)benzenesulfonate
CID 55681662
(3,4-difluorophenyl) 3-acetylbenzenesulfonate
CID 26943963
[4-fluoro-3-(trifluoromethyl)phenyl] prop-1-ene-2-sulfonate
CID 118593226
(2-methylquinolin-8-yl) 4-fluoro-3-(trifluoromethyl)benzenesulfonate
CID 52746582
[4-fluoro-3-(trifluoromethyl)phenyl] prop-2-ene-1-sulfonate
CID 118593222
(3,4-difluorophenyl) methanesulfonate
CID 42634857
(3-methoxyphenyl) 4-chloro-3-(trifluoromethyl)benzenesulfonate
CID 26948780
(3-cyanophenyl) 3,4-difluorobenzenesulfonate
CID 51169234
(3,4-difluorophenyl) 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate
CID 51544921

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl) 4-fluoro-3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of (3,4-difluorophenyl) 4-fluoro-3-(trifluoromethyl)benzenesulfonate (CID 52746589) is (3,4-difluorophenyl) 4-fluoro-3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for (3,4-difluorophenyl) 4-fluoro-3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for (3,4-difluorophenyl) 4-fluoro-3-(trifluoromethyl)benzenesulfonate is O=S(=O)(Oc1ccc(F)c(F)c1)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of (3,4-difluorophenyl) 4-fluoro-3-(trifluoromethyl)benzenesulfonate?
The InChIKey is VLIAOQPJEISPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F6O3S/c14-10-4-2-8(6-9(10)13(17,18)19)23(20,21)22-7-1-3-11(15)12(16)5-7/h1-6H.
What are the key properties of (3,4-difluorophenyl) 4-fluoro-3-(trifluoromethyl)benzenesulfonate?
(3,4-difluorophenyl) 4-fluoro-3-(trifluoromethyl)benzenesulfonate has a molecular weight of 356.24 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl) 4-fluoro-3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 52746589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).