1-(2-chloro-5-fluorophenyl)sulfonyl-2-isocyanatopyrrolidine

C11H10ClFN2O3S — CID 105400275

IUPAC1-(2-chloro-5-fluorophenyl)sulfonyl-2-isocyanatopyrrolidine
SMILESO=C=NC1CCCN1S(=O)(=O)c1cc(F)ccc1Cl
InChIInChI=1S/C11H10ClFN2O3S/c12-9-4-3-8(13)6-10(9)19(17,18)15-5-1-2-11(15)14-7-16/h3-4,6,11H,1-2,5H2
InChIKeyMVWZSVUYQPRZJF-UHFFFAOYSA-N
MW304.73 g/mol
LogP1.93
Rot. Bonds3

About 1-(2-chloro-5-fluorophenyl)sulfonyl-2-isocyanatopyrrolidine

1-(2-chloro-5-fluorophenyl)sulfonyl-2-isocyanatopyrrolidine (PubChem CID 105400275) has the molecular formula C11H10ClFN2O3S and a molecular weight of 304.73 g/mol. Its IUPAC name is 1-(2-chloro-5-fluorophenyl)sulfonyl-2-isocyanatopyrrolidine.

Molecular Properties

Compound Name1-(2-chloro-5-fluorophenyl)sulfonyl-2-isocyanatopyrrolidine
PubChem CID105400275
Molecular FormulaC11H10ClFN2O3S
Molecular Weight304.73 g/mol
Exact Mass304.01
IUPAC Name1-(2-chloro-5-fluorophenyl)sulfonyl-2-isocyanatopyrrolidine
SMILESO=C=NC1CCCN1S(=O)(=O)c1cc(F)ccc1Cl
InChIInChI=1S/C11H10ClFN2O3S/c12-9-4-3-8(13)6-10(9)19(17,18)15-5-1-2-11(15)14-7-16/h3-4,6,11H,1-2,5H2
InChIKeyMVWZSVUYQPRZJF-UHFFFAOYSA-N
XLogP1.93
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.73
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-(2-chloro-5-fluorophenyl)sulfonyl-2-isocyanatopyrrolidine?
The IUPAC name of 1-(2-chloro-5-fluorophenyl)sulfonyl-2-isocyanatopyrrolidine (CID 105400275) is 1-(2-chloro-5-fluorophenyl)sulfonyl-2-isocyanatopyrrolidine.
What is the SMILES notation for 1-(2-chloro-5-fluorophenyl)sulfonyl-2-isocyanatopyrrolidine?
The canonical SMILES for 1-(2-chloro-5-fluorophenyl)sulfonyl-2-isocyanatopyrrolidine is O=C=NC1CCCN1S(=O)(=O)c1cc(F)ccc1Cl.
What is the InChIKey of 1-(2-chloro-5-fluorophenyl)sulfonyl-2-isocyanatopyrrolidine?
The InChIKey is MVWZSVUYQPRZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClFN2O3S/c12-9-4-3-8(13)6-10(9)19(17,18)15-5-1-2-11(15)14-7-16/h3-4,6,11H,1-2,5H2.
What are the key properties of 1-(2-chloro-5-fluorophenyl)sulfonyl-2-isocyanatopyrrolidine?
1-(2-chloro-5-fluorophenyl)sulfonyl-2-isocyanatopyrrolidine has a molecular weight of 304.73 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-fluorophenyl)sulfonyl-2-isocyanatopyrrolidine is sourced from PubChem (CID 105400275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).