2-propan-2-yloxyethyl 2-chloro-4-fluoro-5-sulfamoylbenzoate

C12H15ClFNO5S — CID 65379858

IUPAC2-propan-2-yloxyethyl 2-chloro-4-fluoro-5-sulfamoylbenzoate
SMILESCC(C)OCCOC(=O)c1cc(S(N)(=O)=O)c(F)cc1Cl
InChIInChI=1S/C12H15ClFNO5S/c1-7(2)19-3-4-20-12(16)8-5-11(21(15,17)18)10(14)6-9(8)13/h5-7H,3-4H2,1-2H3,(H2,15,17,18)
InChIKeyUKTLOWYXZITSEB-UHFFFAOYSA-N
MW339.77 g/mol
LogP1.71
Rot. Bonds6

About 2-propan-2-yloxyethyl 2-chloro-4-fluoro-5-sulfamoylbenzoate

2-propan-2-yloxyethyl 2-chloro-4-fluoro-5-sulfamoylbenzoate (PubChem CID 65379858) has the molecular formula C12H15ClFNO5S and a molecular weight of 339.77 g/mol. Its IUPAC name is 2-propan-2-yloxyethyl 2-chloro-4-fluoro-5-sulfamoylbenzoate.

Molecular Properties

Compound Name2-propan-2-yloxyethyl 2-chloro-4-fluoro-5-sulfamoylbenzoate
PubChem CID65379858
Molecular FormulaC12H15ClFNO5S
Molecular Weight339.77 g/mol
Exact Mass339.03
IUPAC Name2-propan-2-yloxyethyl 2-chloro-4-fluoro-5-sulfamoylbenzoate
SMILESCC(C)OCCOC(=O)c1cc(S(N)(=O)=O)c(F)cc1Cl
InChIInChI=1S/C12H15ClFNO5S/c1-7(2)19-3-4-20-12(16)8-5-11(21(15,17)18)10(14)6-9(8)13/h5-7H,3-4H2,1-2H3,(H2,15,17,18)
InChIKeyUKTLOWYXZITSEB-UHFFFAOYSA-N
XLogP1.71
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.77
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxyethyl 2-chloro-4-fluoro-5-sulfamoylbenzoate?
The IUPAC name of 2-propan-2-yloxyethyl 2-chloro-4-fluoro-5-sulfamoylbenzoate (CID 65379858) is 2-propan-2-yloxyethyl 2-chloro-4-fluoro-5-sulfamoylbenzoate.
What is the SMILES notation for 2-propan-2-yloxyethyl 2-chloro-4-fluoro-5-sulfamoylbenzoate?
The canonical SMILES for 2-propan-2-yloxyethyl 2-chloro-4-fluoro-5-sulfamoylbenzoate is CC(C)OCCOC(=O)c1cc(S(N)(=O)=O)c(F)cc1Cl.
What is the InChIKey of 2-propan-2-yloxyethyl 2-chloro-4-fluoro-5-sulfamoylbenzoate?
The InChIKey is UKTLOWYXZITSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO5S/c1-7(2)19-3-4-20-12(16)8-5-11(21(15,17)18)10(14)6-9(8)13/h5-7H,3-4H2,1-2H3,(H2,15,17,18).
What are the key properties of 2-propan-2-yloxyethyl 2-chloro-4-fluoro-5-sulfamoylbenzoate?
2-propan-2-yloxyethyl 2-chloro-4-fluoro-5-sulfamoylbenzoate has a molecular weight of 339.77 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxyethyl 2-chloro-4-fluoro-5-sulfamoylbenzoate is sourced from PubChem (CID 65379858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).