ethyl 2-isocyanatosulfonylbenzoate

C10H9NO5S — CID 13386652

IUPACethyl 2-isocyanatosulfonylbenzoate
SMILESCCOC(=O)c1ccccc1S(=O)(=O)N=C=O
InChIInChI=1S/C10H9NO5S/c1-2-16-10(13)8-5-3-4-6-9(8)17(14,15)11-7-12/h3-6H,2H2,1H3
InChIKeySQURCHYIFCYSOF-UHFFFAOYSA-N
MW255.25 g/mol
LogP0.89
Rot. Bonds4

About ethyl 2-isocyanatosulfonylbenzoate

ethyl 2-isocyanatosulfonylbenzoate (PubChem CID 13386652) has the molecular formula C10H9NO5S and a molecular weight of 255.25 g/mol. Its IUPAC name is ethyl 2-isocyanatosulfonylbenzoate.

Molecular Properties

Compound Nameethyl 2-isocyanatosulfonylbenzoate
PubChem CID13386652
Molecular FormulaC10H9NO5S
Molecular Weight255.25 g/mol
Exact Mass255.02
IUPAC Nameethyl 2-isocyanatosulfonylbenzoate
SMILESCCOC(=O)c1ccccc1S(=O)(=O)N=C=O
InChIInChI=1S/C10H9NO5S/c1-2-16-10(13)8-5-3-4-6-9(8)17(14,15)11-7-12/h3-6H,2H2,1H3
InChIKeySQURCHYIFCYSOF-UHFFFAOYSA-N
XLogP0.89
TPSA89.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-isocyanatosulfonylbenzoate?
The IUPAC name of ethyl 2-isocyanatosulfonylbenzoate (CID 13386652) is ethyl 2-isocyanatosulfonylbenzoate.
What is the SMILES notation for ethyl 2-isocyanatosulfonylbenzoate?
The canonical SMILES for ethyl 2-isocyanatosulfonylbenzoate is CCOC(=O)c1ccccc1S(=O)(=O)N=C=O.
What is the InChIKey of ethyl 2-isocyanatosulfonylbenzoate?
The InChIKey is SQURCHYIFCYSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO5S/c1-2-16-10(13)8-5-3-4-6-9(8)17(14,15)11-7-12/h3-6H,2H2,1H3.
What are the key properties of ethyl 2-isocyanatosulfonylbenzoate?
ethyl 2-isocyanatosulfonylbenzoate has a molecular weight of 255.25 g/mol, XLogP of 0.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-isocyanatosulfonylbenzoate is sourced from PubChem (CID 13386652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).