2-isocyanato-4-methoxybenzenesulfonamide

C8H8N2O4S — CID 141019854

IUPAC2-isocyanato-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(N)(=O)=O)c(N=C=O)c1
InChIInChI=1S/C8H8N2O4S/c1-14-6-2-3-8(15(9,12)13)7(4-6)10-5-11/h2-4H,1H3,(H2,9,12,13)
InChIKeyGKFRAYFLWNHCEB-UHFFFAOYSA-N
MW228.23 g/mol
LogP0.31
Rot. Bonds3

About 2-isocyanato-4-methoxybenzenesulfonamide

2-isocyanato-4-methoxybenzenesulfonamide (PubChem CID 141019854) has the molecular formula C8H8N2O4S and a molecular weight of 228.23 g/mol. Its IUPAC name is 2-isocyanato-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name2-isocyanato-4-methoxybenzenesulfonamide
PubChem CID141019854
Molecular FormulaC8H8N2O4S
Molecular Weight228.23 g/mol
Exact Mass228.02
IUPAC Name2-isocyanato-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(N)(=O)=O)c(N=C=O)c1
InChIInChI=1S/C8H8N2O4S/c1-14-6-2-3-8(15(9,12)13)7(4-6)10-5-11/h2-4H,1H3,(H2,9,12,13)
InChIKeyGKFRAYFLWNHCEB-UHFFFAOYSA-N
XLogP0.31
TPSA98.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 50.31
H-Bond Donors ≤ 51
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 2-isocyanato-4-methoxybenzenesulfonamide?
The IUPAC name of 2-isocyanato-4-methoxybenzenesulfonamide (CID 141019854) is 2-isocyanato-4-methoxybenzenesulfonamide.
What is the SMILES notation for 2-isocyanato-4-methoxybenzenesulfonamide?
The canonical SMILES for 2-isocyanato-4-methoxybenzenesulfonamide is COc1ccc(S(N)(=O)=O)c(N=C=O)c1.
What is the InChIKey of 2-isocyanato-4-methoxybenzenesulfonamide?
The InChIKey is GKFRAYFLWNHCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O4S/c1-14-6-2-3-8(15(9,12)13)7(4-6)10-5-11/h2-4H,1H3,(H2,9,12,13).
What are the key properties of 2-isocyanato-4-methoxybenzenesulfonamide?
2-isocyanato-4-methoxybenzenesulfonamide has a molecular weight of 228.23 g/mol, XLogP of 0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-4-methoxybenzenesulfonamide is sourced from PubChem (CID 141019854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).