(N'-cyanocarbamimidoyl) 2-phenylbenzenesulfonate

C14H11N3O3S — CID 18318629

IUPAC(N'-cyanocarbamimidoyl) 2-phenylbenzenesulfonate
SMILESN#C/N=C(\N)OS(=O)(=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C14H11N3O3S/c15-10-17-14(16)20-21(18,19)13-9-5-4-8-12(13)11-6-2-1-3-7-11/h1-9H,(H2,16,17)
InChIKeyFGKIGNOHHGOZNJ-UHFFFAOYSA-N
MW301.33 g/mol
LogP1.85
Rot. Bonds3

About (N'-cyanocarbamimidoyl) 2-phenylbenzenesulfonate

(N'-cyanocarbamimidoyl) 2-phenylbenzenesulfonate (PubChem CID 18318629) has the molecular formula C14H11N3O3S and a molecular weight of 301.33 g/mol. Its IUPAC name is (N'-cyanocarbamimidoyl) 2-phenylbenzenesulfonate.

Molecular Properties

Compound Name(N'-cyanocarbamimidoyl) 2-phenylbenzenesulfonate
PubChem CID18318629
Molecular FormulaC14H11N3O3S
Molecular Weight301.33 g/mol
Exact Mass301.05
IUPAC Name(N'-cyanocarbamimidoyl) 2-phenylbenzenesulfonate
SMILESN#C/N=C(\N)OS(=O)(=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C14H11N3O3S/c15-10-17-14(16)20-21(18,19)13-9-5-4-8-12(13)11-6-2-1-3-7-11/h1-9H,(H2,16,17)
InChIKeyFGKIGNOHHGOZNJ-UHFFFAOYSA-N
XLogP1.85
TPSA105.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (N'-cyanocarbamimidoyl) 2-phenylbenzenesulfonate?
The IUPAC name of (N'-cyanocarbamimidoyl) 2-phenylbenzenesulfonate (CID 18318629) is (N'-cyanocarbamimidoyl) 2-phenylbenzenesulfonate.
What is the SMILES notation for (N'-cyanocarbamimidoyl) 2-phenylbenzenesulfonate?
The canonical SMILES for (N'-cyanocarbamimidoyl) 2-phenylbenzenesulfonate is N#C/N=C(\N)OS(=O)(=O)c1ccccc1-c1ccccc1.
What is the InChIKey of (N'-cyanocarbamimidoyl) 2-phenylbenzenesulfonate?
The InChIKey is FGKIGNOHHGOZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3S/c15-10-17-14(16)20-21(18,19)13-9-5-4-8-12(13)11-6-2-1-3-7-11/h1-9H,(H2,16,17).
What are the key properties of (N'-cyanocarbamimidoyl) 2-phenylbenzenesulfonate?
(N'-cyanocarbamimidoyl) 2-phenylbenzenesulfonate has a molecular weight of 301.33 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (N'-cyanocarbamimidoyl) 2-phenylbenzenesulfonate is sourced from PubChem (CID 18318629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).