4-(4-fluoro-2,6-dimethylphenyl)sulfonyl-3-isocyanatomorpholine

C13H15FN2O4S — CID 107327705

IUPAC4-(4-fluoro-2,6-dimethylphenyl)sulfonyl-3-isocyanatomorpholine
SMILESCc1cc(F)cc(C)c1S(=O)(=O)N1CCOCC1N=C=O
InChIInChI=1S/C13H15FN2O4S/c1-9-5-11(14)6-10(2)13(9)21(18,19)16-3-4-20-7-12(16)15-8-17/h5-6,12H,3-4,7H2,1-2H3
InChIKeyGKGLKFHBEFRUJC-UHFFFAOYSA-N
MW314.34 g/mol
LogP1.13
Rot. Bonds3

About 4-(4-fluoro-2,6-dimethylphenyl)sulfonyl-3-isocyanatomorpholine

4-(4-fluoro-2,6-dimethylphenyl)sulfonyl-3-isocyanatomorpholine (PubChem CID 107327705) has the molecular formula C13H15FN2O4S and a molecular weight of 314.34 g/mol. Its IUPAC name is 4-(4-fluoro-2,6-dimethylphenyl)sulfonyl-3-isocyanatomorpholine.

Molecular Properties

Compound Name4-(4-fluoro-2,6-dimethylphenyl)sulfonyl-3-isocyanatomorpholine
PubChem CID107327705
Molecular FormulaC13H15FN2O4S
Molecular Weight314.34 g/mol
Exact Mass314.07
IUPAC Name4-(4-fluoro-2,6-dimethylphenyl)sulfonyl-3-isocyanatomorpholine
SMILESCc1cc(F)cc(C)c1S(=O)(=O)N1CCOCC1N=C=O
InChIInChI=1S/C13H15FN2O4S/c1-9-5-11(14)6-10(2)13(9)21(18,19)16-3-4-20-7-12(16)15-8-17/h5-6,12H,3-4,7H2,1-2H3
InChIKeyGKGLKFHBEFRUJC-UHFFFAOYSA-N
XLogP1.13
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.13
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 4-(4-fluoro-2,6-dimethylphenyl)sulfonyl-3-isocyanatomorpholine?
The IUPAC name of 4-(4-fluoro-2,6-dimethylphenyl)sulfonyl-3-isocyanatomorpholine (CID 107327705) is 4-(4-fluoro-2,6-dimethylphenyl)sulfonyl-3-isocyanatomorpholine.
What is the SMILES notation for 4-(4-fluoro-2,6-dimethylphenyl)sulfonyl-3-isocyanatomorpholine?
The canonical SMILES for 4-(4-fluoro-2,6-dimethylphenyl)sulfonyl-3-isocyanatomorpholine is Cc1cc(F)cc(C)c1S(=O)(=O)N1CCOCC1N=C=O.
What is the InChIKey of 4-(4-fluoro-2,6-dimethylphenyl)sulfonyl-3-isocyanatomorpholine?
The InChIKey is GKGLKFHBEFRUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4S/c1-9-5-11(14)6-10(2)13(9)21(18,19)16-3-4-20-7-12(16)15-8-17/h5-6,12H,3-4,7H2,1-2H3.
What are the key properties of 4-(4-fluoro-2,6-dimethylphenyl)sulfonyl-3-isocyanatomorpholine?
4-(4-fluoro-2,6-dimethylphenyl)sulfonyl-3-isocyanatomorpholine has a molecular weight of 314.34 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-2,6-dimethylphenyl)sulfonyl-3-isocyanatomorpholine is sourced from PubChem (CID 107327705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).