[4-(trifluoromethoxy)phenyl] benzenesulfonate

C13H9F3O4S — CID 174480543

IUPAC[4-(trifluoromethoxy)phenyl] benzenesulfonate
SMILESO=S(=O)(Oc1ccc(OC(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C13H9F3O4S/c14-13(15,16)19-10-6-8-11(9-7-10)20-21(17,18)12-4-2-1-3-5-12/h1-9H
InChIKeyGHRJZFSSQNKYRE-UHFFFAOYSA-N
MW318.27 g/mol
LogP3.35
Rot. Bonds4

About [4-(trifluoromethoxy)phenyl] benzenesulfonate

[4-(trifluoromethoxy)phenyl] benzenesulfonate (PubChem CID 174480543) has the molecular formula C13H9F3O4S and a molecular weight of 318.27 g/mol. Its IUPAC name is [4-(trifluoromethoxy)phenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-(trifluoromethoxy)phenyl] benzenesulfonate
PubChem CID174480543
Molecular FormulaC13H9F3O4S
Molecular Weight318.27 g/mol
Exact Mass318.02
IUPAC Name[4-(trifluoromethoxy)phenyl] benzenesulfonate
SMILESO=S(=O)(Oc1ccc(OC(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C13H9F3O4S/c14-13(15,16)19-10-6-8-11(9-7-10)20-21(17,18)12-4-2-1-3-5-12/h1-9H
InChIKeyGHRJZFSSQNKYRE-UHFFFAOYSA-N
XLogP3.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.27
LogP ≤ 53.35
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

sodium;4-(benzenesulfonyloxy)benzoic acid;hydride
CID 174651496
trifluoromethoxybenzene
CID 157402708
[4-(trifluoromethylsulfonylcarbamoyl)phenyl] benzenesulfonate
CID 155170716
trifluoromethoxybenzene fluoride
CID 158305019
(3,5-dimethoxyphenyl) 3-(trifluoromethoxy)benzenesulfonate
CID 31776008
(4-phenylmethoxyphenyl) benzenesulfonate
CID 7227856
[4-[(2-methylpropan-2-yl)oxy]phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 23504217
[4-(triphenyl-λ4-sulfanyl)oxysulfonylphenyl] 4-methylbenzenesulfonate
CID 15475942
trifluoromethoxy benzenesulfonate
CID 140517692
(2-fluorophenyl) 3-(trifluoromethoxy)benzenesulfonate
CID 52561288
sulfuryl diisocyanide;trifluoromethoxybenzene
CID 162183940
[4-(3-oxobutyl)phenyl] 3-(trifluoromethoxy)benzenesulfonate
CID 52561338

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethoxy)phenyl] benzenesulfonate?
The IUPAC name of [4-(trifluoromethoxy)phenyl] benzenesulfonate (CID 174480543) is [4-(trifluoromethoxy)phenyl] benzenesulfonate.
What is the SMILES notation for [4-(trifluoromethoxy)phenyl] benzenesulfonate?
The canonical SMILES for [4-(trifluoromethoxy)phenyl] benzenesulfonate is O=S(=O)(Oc1ccc(OC(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of [4-(trifluoromethoxy)phenyl] benzenesulfonate?
The InChIKey is GHRJZFSSQNKYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3O4S/c14-13(15,16)19-10-6-8-11(9-7-10)20-21(17,18)12-4-2-1-3-5-12/h1-9H.
What are the key properties of [4-(trifluoromethoxy)phenyl] benzenesulfonate?
[4-(trifluoromethoxy)phenyl] benzenesulfonate has a molecular weight of 318.27 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethoxy)phenyl] benzenesulfonate is sourced from PubChem (CID 174480543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).