2,3-diisothiocyanato-6-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid

C16H10N2O6S4 — CID 172999526

IUPAC2,3-diisothiocyanato-6-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1C=Cc1ccc(N=C=S)c(N=C=S)c1S(=O)(=O)O
InChIInChI=1S/C16H10N2O6S4/c19-27(20,21)14-4-2-1-3-11(14)5-6-12-7-8-13(17-9-25)15(18-10-26)16(12)28(22,23)24/h1-8H,(H,19,20,21)(H,22,23,24)
InChIKeyRRMGAKOINIHRJB-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.82
Rot. Bonds6

About 2,3-diisothiocyanato-6-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid

2,3-diisothiocyanato-6-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid (PubChem CID 172999526) has the molecular formula C16H10N2O6S4 and a molecular weight of 454.53 g/mol. Its IUPAC name is 2,3-diisothiocyanato-6-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name2,3-diisothiocyanato-6-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid
PubChem CID172999526
Molecular FormulaC16H10N2O6S4
Molecular Weight454.53 g/mol
Exact Mass453.94
IUPAC Name2,3-diisothiocyanato-6-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1C=Cc1ccc(N=C=S)c(N=C=S)c1S(=O)(=O)O
InChIInChI=1S/C16H10N2O6S4/c19-27(20,21)14-4-2-1-3-11(14)5-6-12-7-8-13(17-9-25)15(18-10-26)16(12)28(22,23)24/h1-8H,(H,19,20,21)(H,22,23,24)
InChIKeyRRMGAKOINIHRJB-UHFFFAOYSA-N
XLogP3.82
TPSA133.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-diisothiocyanato-6-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid?
The IUPAC name of 2,3-diisothiocyanato-6-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid (CID 172999526) is 2,3-diisothiocyanato-6-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid.
What is the SMILES notation for 2,3-diisothiocyanato-6-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid?
The canonical SMILES for 2,3-diisothiocyanato-6-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid is O=S(=O)(O)c1ccccc1C=Cc1ccc(N=C=S)c(N=C=S)c1S(=O)(=O)O.
What is the InChIKey of 2,3-diisothiocyanato-6-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid?
The InChIKey is RRMGAKOINIHRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O6S4/c19-27(20,21)14-4-2-1-3-11(14)5-6-12-7-8-13(17-9-25)15(18-10-26)16(12)28(22,23)24/h1-8H,(H,19,20,21)(H,22,23,24).
What are the key properties of 2,3-diisothiocyanato-6-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid?
2,3-diisothiocyanato-6-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid has a molecular weight of 454.53 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diisothiocyanato-6-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid is sourced from PubChem (CID 172999526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).