(2-fluorophenyl) 3-(trifluoromethoxy)benzenesulfonate

C13H8F4O4S — CID 52561288

IUPAC(2-fluorophenyl) 3-(trifluoromethoxy)benzenesulfonate
SMILESO=S(=O)(Oc1ccccc1F)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H8F4O4S/c14-11-6-1-2-7-12(11)21-22(18,19)10-5-3-4-9(8-10)20-13(15,16)17/h1-8H
InChIKeyHHUSQRRNZJNWSV-UHFFFAOYSA-N
MW336.26 g/mol
LogP3.49
Rot. Bonds4

About (2-fluorophenyl) 3-(trifluoromethoxy)benzenesulfonate

(2-fluorophenyl) 3-(trifluoromethoxy)benzenesulfonate (PubChem CID 52561288) has the molecular formula C13H8F4O4S and a molecular weight of 336.26 g/mol. Its IUPAC name is (2-fluorophenyl) 3-(trifluoromethoxy)benzenesulfonate.

Molecular Properties

Compound Name(2-fluorophenyl) 3-(trifluoromethoxy)benzenesulfonate
PubChem CID52561288
Molecular FormulaC13H8F4O4S
Molecular Weight336.26 g/mol
Exact Mass336.01
IUPAC Name(2-fluorophenyl) 3-(trifluoromethoxy)benzenesulfonate
SMILESO=S(=O)(Oc1ccccc1F)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H8F4O4S/c14-11-6-1-2-7-12(11)21-22(18,19)10-5-3-4-9(8-10)20-13(15,16)17/h1-8H
InChIKeyHHUSQRRNZJNWSV-UHFFFAOYSA-N
XLogP3.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.26
LogP ≤ 53.49
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

(3,5-dimethoxyphenyl) 3-(trifluoromethoxy)benzenesulfonate
CID 31776008
(3-nitrophenyl) 3-(trifluoromethoxy)benzenesulfonate
CID 52561299
[4-(trifluoromethoxy)phenyl] benzenesulfonate
CID 174480543
[3-(tetrazol-1-yl)phenyl] 3-(trifluoromethoxy)benzenesulfonate
CID 31774395
[4-(3-oxobutyl)phenyl] 3-(trifluoromethoxy)benzenesulfonate
CID 52561338
[2-(trifluoromethyl)phenyl] 3-sulfamoylbenzenesulfonate
CID 31110062
N-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-3-(trifluoromethoxy)benzenesulfonamide
CID 24662739
[3-(trifluoromethoxy)phenyl] methanesulfonate
CID 18424473
N-ethyl-3-(trifluoromethoxy)benzenesulfonamide
CID 43243258
N-(3-fluoro-4-pyridinyl)-3-(trifluoromethoxy)benzenesulfonamide
CID 122135835
3-(trifluoromethoxy)-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide
CID 78845439
(2-fluorophenyl) 4-methyl-3-propylbenzenesulfonate
CID 22921298

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl) 3-(trifluoromethoxy)benzenesulfonate?
The IUPAC name of (2-fluorophenyl) 3-(trifluoromethoxy)benzenesulfonate (CID 52561288) is (2-fluorophenyl) 3-(trifluoromethoxy)benzenesulfonate.
What is the SMILES notation for (2-fluorophenyl) 3-(trifluoromethoxy)benzenesulfonate?
The canonical SMILES for (2-fluorophenyl) 3-(trifluoromethoxy)benzenesulfonate is O=S(=O)(Oc1ccccc1F)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of (2-fluorophenyl) 3-(trifluoromethoxy)benzenesulfonate?
The InChIKey is HHUSQRRNZJNWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F4O4S/c14-11-6-1-2-7-12(11)21-22(18,19)10-5-3-4-9(8-10)20-13(15,16)17/h1-8H.
What are the key properties of (2-fluorophenyl) 3-(trifluoromethoxy)benzenesulfonate?
(2-fluorophenyl) 3-(trifluoromethoxy)benzenesulfonate has a molecular weight of 336.26 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl) 3-(trifluoromethoxy)benzenesulfonate is sourced from PubChem (CID 52561288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).