benzenesulfonylformonitrile

C7H5NO2S — CID 10313279

IUPACbenzenesulfonylformonitrile
SMILESN#CS(=O)(=O)c1ccccc1
InChIInChI=1S/C7H5NO2S/c8-6-11(9,10)7-4-2-1-3-5-7/h1-5H
InChIKeyVKEVYOIDTOPARM-UHFFFAOYSA-N
MW167.19 g/mol
LogP0.94
Rot. Bonds1

About benzenesulfonylformonitrile

benzenesulfonylformonitrile (PubChem CID 10313279) has the molecular formula C7H5NO2S and a molecular weight of 167.19 g/mol. Its IUPAC name is benzenesulfonylformonitrile.

Molecular Properties

Compound Namebenzenesulfonylformonitrile
PubChem CID10313279
Molecular FormulaC7H5NO2S
Molecular Weight167.19 g/mol
Exact Mass167.00
IUPAC Namebenzenesulfonylformonitrile
SMILESN#CS(=O)(=O)c1ccccc1
InChIInChI=1S/C7H5NO2S/c8-6-11(9,10)7-4-2-1-3-5-7/h1-5H
InChIKeyVKEVYOIDTOPARM-UHFFFAOYSA-N
XLogP0.94
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.19
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'sulfonyl_cyanide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzenesulfonylformonitrile?
The IUPAC name of benzenesulfonylformonitrile (CID 10313279) is benzenesulfonylformonitrile.
What is the SMILES notation for benzenesulfonylformonitrile?
The canonical SMILES for benzenesulfonylformonitrile is N#CS(=O)(=O)c1ccccc1.
What is the InChIKey of benzenesulfonylformonitrile?
The InChIKey is VKEVYOIDTOPARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO2S/c8-6-11(9,10)7-4-2-1-3-5-7/h1-5H.
What are the key properties of benzenesulfonylformonitrile?
benzenesulfonylformonitrile has a molecular weight of 167.19 g/mol, XLogP of 0.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonylformonitrile is sourced from PubChem (CID 10313279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).