[cyano(phenyl)methoxy] methanesulfonate

C9H9NO4S — CID 87211740

IUPAC[cyano(phenyl)methoxy] methanesulfonate
SMILESCS(=O)(=O)OOC(C#N)c1ccccc1
InChIInChI=1S/C9H9NO4S/c1-15(11,12)14-13-9(7-10)8-5-3-2-4-6-8/h2-6,9H,1H3
InChIKeyNACHRYVJICOUAN-UHFFFAOYSA-N
MW227.24 g/mol
LogP1.16
Rot. Bonds4

About [cyano(phenyl)methoxy] methanesulfonate

[cyano(phenyl)methoxy] methanesulfonate (PubChem CID 87211740) has the molecular formula C9H9NO4S and a molecular weight of 227.24 g/mol. Its IUPAC name is [cyano(phenyl)methoxy] methanesulfonate.

Molecular Properties

Compound Name[cyano(phenyl)methoxy] methanesulfonate
PubChem CID87211740
Molecular FormulaC9H9NO4S
Molecular Weight227.24 g/mol
Exact Mass227.03
IUPAC Name[cyano(phenyl)methoxy] methanesulfonate
SMILESCS(=O)(=O)OOC(C#N)c1ccccc1
InChIInChI=1S/C9H9NO4S/c1-15(11,12)14-13-9(7-10)8-5-3-2-4-6-8/h2-6,9H,1H3
InChIKeyNACHRYVJICOUAN-UHFFFAOYSA-N
XLogP1.16
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [cyano(phenyl)methoxy] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-phenyl-2-trimethylsilylperoxyacetonitrile
CID 87211766
(2R)-2-[tert-butyl(diphenyl)silyl]oxy-2-phenylacetonitrile
CID 18653746
2-[cyano(phenyl)methoxy]ethyl 4-methylbenzenesulfonate
CID 87558105
N-[cyano(phenyl)methyl]-N-methylmethanesulfonamide
CID 82114950
(2R)-2-(2-methoxyethoxy)-2-phenylacetonitrile
CID 174633888
2-cyclohexyloxy-2-phenylacetonitrile
CID 101349721
[(R)-cyano(phenyl)methyl] benzoate
CID 12617356
2-(3-hydroxybutan-2-yloxy)-2-phenylacetonitrile
CID 85303765
(2R)-2-(4-methoxyphenoxy)-2-phenylacetonitrile
CID 174733563
2-[hydroxy(phenyl)methoxy]-2-phenylacetonitrile
CID 70797697
[cyano-[[methyl(propan-2-yl)sulfamoyl]amino]methyl]benzene
CID 54947098
[(1S)-1-phenylethyl] methanesulfonate
CID 59868703

Frequently Asked Questions

What is the IUPAC name of [cyano(phenyl)methoxy] methanesulfonate?
The IUPAC name of [cyano(phenyl)methoxy] methanesulfonate (CID 87211740) is [cyano(phenyl)methoxy] methanesulfonate.
What is the SMILES notation for [cyano(phenyl)methoxy] methanesulfonate?
The canonical SMILES for [cyano(phenyl)methoxy] methanesulfonate is CS(=O)(=O)OOC(C#N)c1ccccc1.
What is the InChIKey of [cyano(phenyl)methoxy] methanesulfonate?
The InChIKey is NACHRYVJICOUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4S/c1-15(11,12)14-13-9(7-10)8-5-3-2-4-6-8/h2-6,9H,1H3.
What are the key properties of [cyano(phenyl)methoxy] methanesulfonate?
[cyano(phenyl)methoxy] methanesulfonate has a molecular weight of 227.24 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano(phenyl)methoxy] methanesulfonate is sourced from PubChem (CID 87211740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).