[[4-(benzenesulfonyloxy)phenyl]-cyanomethyl] acetate

C16H13NO5S — CID 87298311

IUPAC[[4-(benzenesulfonyloxy)phenyl]-cyanomethyl] acetate
SMILESCC(=O)OC(C#N)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C16H13NO5S/c1-12(18)21-16(11-17)13-7-9-14(10-8-13)22-23(19,20)15-5-3-2-4-6-15/h2-10,16H,1H3
InChIKeyXQFKSNZPMQVQDE-UHFFFAOYSA-N
MW331.35 g/mol
LogP2.58
Rot. Bonds5

About [[4-(benzenesulfonyloxy)phenyl]-cyanomethyl] acetate

[[4-(benzenesulfonyloxy)phenyl]-cyanomethyl] acetate (PubChem CID 87298311) has the molecular formula C16H13NO5S and a molecular weight of 331.35 g/mol. Its IUPAC name is [[4-(benzenesulfonyloxy)phenyl]-cyanomethyl] acetate.

Molecular Properties

Compound Name[[4-(benzenesulfonyloxy)phenyl]-cyanomethyl] acetate
PubChem CID87298311
Molecular FormulaC16H13NO5S
Molecular Weight331.35 g/mol
Exact Mass331.05
IUPAC Name[[4-(benzenesulfonyloxy)phenyl]-cyanomethyl] acetate
SMILESCC(=O)OC(C#N)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C16H13NO5S/c1-12(18)21-16(11-17)13-7-9-14(10-8-13)22-23(19,20)15-5-3-2-4-6-15/h2-10,16H,1H3
InChIKeyXQFKSNZPMQVQDE-UHFFFAOYSA-N
XLogP2.58
TPSA93.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(benzenesulfonamido)-2-[4-(benzenesulfonyloxy)phenyl]acetate
CID 10766425
[(S)-cyano-(4-fluoro-3-phenoxyphenyl)methyl] acetate
CID 10107984
[4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl] benzenesulfonate
CID 87367432
methyl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate
CID 23034294
[4-(2,2-dicyanoethenyl)phenyl] benzenesulfonate
CID 22899744
sodium;4-(benzenesulfonyloxy)benzoic acid;hydride
CID 174651496
[cyano-(3-methylphenyl)methyl] acetate
CID 12617367
propan-2-yl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate
CID 23034317
[(R)-cyano-(3-fluorophenyl)methyl] acetate
CID 14451527
[4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]phenyl] benzenesulfonate
CID 87367413
[4-(2-methyl-1-trimethylsilyloxypropyl)phenyl] benzenesulfonate
CID 87297324
[4-(1-phenylmethoxyethyl)phenyl] benzenesulfonate
CID 87298537

Frequently Asked Questions

What is the IUPAC name of [[4-(benzenesulfonyloxy)phenyl]-cyanomethyl] acetate?
The IUPAC name of [[4-(benzenesulfonyloxy)phenyl]-cyanomethyl] acetate (CID 87298311) is [[4-(benzenesulfonyloxy)phenyl]-cyanomethyl] acetate.
What is the SMILES notation for [[4-(benzenesulfonyloxy)phenyl]-cyanomethyl] acetate?
The canonical SMILES for [[4-(benzenesulfonyloxy)phenyl]-cyanomethyl] acetate is CC(=O)OC(C#N)c1ccc(OS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [[4-(benzenesulfonyloxy)phenyl]-cyanomethyl] acetate?
The InChIKey is XQFKSNZPMQVQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO5S/c1-12(18)21-16(11-17)13-7-9-14(10-8-13)22-23(19,20)15-5-3-2-4-6-15/h2-10,16H,1H3.
What are the key properties of [[4-(benzenesulfonyloxy)phenyl]-cyanomethyl] acetate?
[[4-(benzenesulfonyloxy)phenyl]-cyanomethyl] acetate has a molecular weight of 331.35 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(benzenesulfonyloxy)phenyl]-cyanomethyl] acetate is sourced from PubChem (CID 87298311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).