[4-(benzenesulfonamido)-2-chlorophenyl] thiocyanate

C13H9ClN2O2S2 — CID 971894

IUPAC[4-(benzenesulfonamido)-2-chlorophenyl] thiocyanate
SMILESN#CSc1ccc(NS(=O)(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C13H9ClN2O2S2/c14-12-8-10(6-7-13(12)19-9-15)16-20(17,18)11-4-2-1-3-5-11/h1-8,16H
InChIKeyAIDVXMRICOVVEW-UHFFFAOYSA-N
MW324.81 g/mol
LogP3.71
Rot. Bonds4

About [4-(benzenesulfonamido)-2-chlorophenyl] thiocyanate

[4-(benzenesulfonamido)-2-chlorophenyl] thiocyanate (PubChem CID 971894) has the molecular formula C13H9ClN2O2S2 and a molecular weight of 324.81 g/mol. Its IUPAC name is [4-(benzenesulfonamido)-2-chlorophenyl] thiocyanate.

Molecular Properties

Compound Name[4-(benzenesulfonamido)-2-chlorophenyl] thiocyanate
PubChem CID971894
Molecular FormulaC13H9ClN2O2S2
Molecular Weight324.81 g/mol
Exact Mass323.98
IUPAC Name[4-(benzenesulfonamido)-2-chlorophenyl] thiocyanate
SMILESN#CSc1ccc(NS(=O)(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C13H9ClN2O2S2/c14-12-8-10(6-7-13(12)19-9-15)16-20(17,18)11-4-2-1-3-5-11/h1-8,16H
InChIKeyAIDVXMRICOVVEW-UHFFFAOYSA-N
XLogP3.71
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonamido)-2-chlorophenyl] thiocyanate?
The IUPAC name of [4-(benzenesulfonamido)-2-chlorophenyl] thiocyanate (CID 971894) is [4-(benzenesulfonamido)-2-chlorophenyl] thiocyanate.
What is the SMILES notation for [4-(benzenesulfonamido)-2-chlorophenyl] thiocyanate?
The canonical SMILES for [4-(benzenesulfonamido)-2-chlorophenyl] thiocyanate is N#CSc1ccc(NS(=O)(=O)c2ccccc2)cc1Cl.
What is the InChIKey of [4-(benzenesulfonamido)-2-chlorophenyl] thiocyanate?
The InChIKey is AIDVXMRICOVVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O2S2/c14-12-8-10(6-7-13(12)19-9-15)16-20(17,18)11-4-2-1-3-5-11/h1-8,16H.
What are the key properties of [4-(benzenesulfonamido)-2-chlorophenyl] thiocyanate?
[4-(benzenesulfonamido)-2-chlorophenyl] thiocyanate has a molecular weight of 324.81 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonamido)-2-chlorophenyl] thiocyanate is sourced from PubChem (CID 971894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).