5-[cyanomethyl(prop-2-ynyl)sulfamoyl]furan-2-carboxylic acid

C10H8N2O5S — CID 114208706

IUPAC5-[cyanomethyl(prop-2-ynyl)sulfamoyl]furan-2-carboxylic acid
SMILESC#CCN(CC#N)S(=O)(=O)c1ccc(C(=O)O)o1
InChIInChI=1S/C10H8N2O5S/c1-2-6-12(7-5-11)18(15,16)9-4-3-8(17-9)10(13)14/h1,3-4H,6-7H2,(H,13,14)
InChIKeyQGNPUVUQLBMMDZ-UHFFFAOYSA-N
MW268.25 g/mol
LogP0.13
Rot. Bonds5

About 5-[cyanomethyl(prop-2-ynyl)sulfamoyl]furan-2-carboxylic acid

5-[cyanomethyl(prop-2-ynyl)sulfamoyl]furan-2-carboxylic acid (PubChem CID 114208706) has the molecular formula C10H8N2O5S and a molecular weight of 268.25 g/mol. Its IUPAC name is 5-[cyanomethyl(prop-2-ynyl)sulfamoyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[cyanomethyl(prop-2-ynyl)sulfamoyl]furan-2-carboxylic acid
PubChem CID114208706
Molecular FormulaC10H8N2O5S
Molecular Weight268.25 g/mol
Exact Mass268.02
IUPAC Name5-[cyanomethyl(prop-2-ynyl)sulfamoyl]furan-2-carboxylic acid
SMILESC#CCN(CC#N)S(=O)(=O)c1ccc(C(=O)O)o1
InChIInChI=1S/C10H8N2O5S/c1-2-6-12(7-5-11)18(15,16)9-4-3-8(17-9)10(13)14/h1,3-4H,6-7H2,(H,13,14)
InChIKeyQGNPUVUQLBMMDZ-UHFFFAOYSA-N
XLogP0.13
TPSA111.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.25
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[cyanomethyl(prop-2-ynyl)sulfamoyl]furan-2-carboxylic acid?
The IUPAC name of 5-[cyanomethyl(prop-2-ynyl)sulfamoyl]furan-2-carboxylic acid (CID 114208706) is 5-[cyanomethyl(prop-2-ynyl)sulfamoyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[cyanomethyl(prop-2-ynyl)sulfamoyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[cyanomethyl(prop-2-ynyl)sulfamoyl]furan-2-carboxylic acid is C#CCN(CC#N)S(=O)(=O)c1ccc(C(=O)O)o1.
What is the InChIKey of 5-[cyanomethyl(prop-2-ynyl)sulfamoyl]furan-2-carboxylic acid?
The InChIKey is QGNPUVUQLBMMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O5S/c1-2-6-12(7-5-11)18(15,16)9-4-3-8(17-9)10(13)14/h1,3-4H,6-7H2,(H,13,14).
What are the key properties of 5-[cyanomethyl(prop-2-ynyl)sulfamoyl]furan-2-carboxylic acid?
5-[cyanomethyl(prop-2-ynyl)sulfamoyl]furan-2-carboxylic acid has a molecular weight of 268.25 g/mol, XLogP of 0.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[cyanomethyl(prop-2-ynyl)sulfamoyl]furan-2-carboxylic acid is sourced from PubChem (CID 114208706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).