thiocyanato 2-[2-(2-thiocyanatooxysulfonylphenyl)ethenyl]benzenesulfonate

C16H10N2O6S4 — CID 175056698

IUPACthiocyanato 2-[2-(2-thiocyanatooxysulfonylphenyl)ethenyl]benzenesulfonate
SMILESN#CSOS(=O)(=O)c1ccccc1C=Cc1ccccc1S(=O)(=O)OSC#N
InChIInChI=1S/C16H10N2O6S4/c17-11-25-23-27(19,20)15-7-3-1-5-13(15)9-10-14-6-2-4-8-16(14)28(21,22)24-26-12-18/h1-10H
InChIKeyAHQONNNQCYJVTD-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.53
Rot. Bonds8

About thiocyanato 2-[2-(2-thiocyanatooxysulfonylphenyl)ethenyl]benzenesulfonate

thiocyanato 2-[2-(2-thiocyanatooxysulfonylphenyl)ethenyl]benzenesulfonate (PubChem CID 175056698) has the molecular formula C16H10N2O6S4 and a molecular weight of 454.53 g/mol. Its IUPAC name is thiocyanato 2-[2-(2-thiocyanatooxysulfonylphenyl)ethenyl]benzenesulfonate.

Molecular Properties

Compound Namethiocyanato 2-[2-(2-thiocyanatooxysulfonylphenyl)ethenyl]benzenesulfonate
PubChem CID175056698
Molecular FormulaC16H10N2O6S4
Molecular Weight454.53 g/mol
Exact Mass453.94
IUPAC Namethiocyanato 2-[2-(2-thiocyanatooxysulfonylphenyl)ethenyl]benzenesulfonate
SMILESN#CSOS(=O)(=O)c1ccccc1C=Cc1ccccc1S(=O)(=O)OSC#N
InChIInChI=1S/C16H10N2O6S4/c17-11-25-23-27(19,20)15-7-3-1-5-13(15)9-10-14-6-2-4-8-16(14)28(21,22)24-26-12-18/h1-10H
InChIKeyAHQONNNQCYJVTD-UHFFFAOYSA-N
XLogP3.53
TPSA134.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of thiocyanato 2-[2-(2-thiocyanatooxysulfonylphenyl)ethenyl]benzenesulfonate?
The IUPAC name of thiocyanato 2-[2-(2-thiocyanatooxysulfonylphenyl)ethenyl]benzenesulfonate (CID 175056698) is thiocyanato 2-[2-(2-thiocyanatooxysulfonylphenyl)ethenyl]benzenesulfonate.
What is the SMILES notation for thiocyanato 2-[2-(2-thiocyanatooxysulfonylphenyl)ethenyl]benzenesulfonate?
The canonical SMILES for thiocyanato 2-[2-(2-thiocyanatooxysulfonylphenyl)ethenyl]benzenesulfonate is N#CSOS(=O)(=O)c1ccccc1C=Cc1ccccc1S(=O)(=O)OSC#N.
What is the InChIKey of thiocyanato 2-[2-(2-thiocyanatooxysulfonylphenyl)ethenyl]benzenesulfonate?
The InChIKey is AHQONNNQCYJVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O6S4/c17-11-25-23-27(19,20)15-7-3-1-5-13(15)9-10-14-6-2-4-8-16(14)28(21,22)24-26-12-18/h1-10H.
What are the key properties of thiocyanato 2-[2-(2-thiocyanatooxysulfonylphenyl)ethenyl]benzenesulfonate?
thiocyanato 2-[2-(2-thiocyanatooxysulfonylphenyl)ethenyl]benzenesulfonate has a molecular weight of 454.53 g/mol, XLogP of 3.53, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for thiocyanato 2-[2-(2-thiocyanatooxysulfonylphenyl)ethenyl]benzenesulfonate is sourced from PubChem (CID 175056698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).