propan-2-yl 2,4-dichloro-5-fluoro-3-sulfamoylbenzoate

C10H10Cl2FNO4S — CID 65380211

IUPACpropan-2-yl 2,4-dichloro-5-fluoro-3-sulfamoylbenzoate
SMILESCC(C)OC(=O)c1cc(F)c(Cl)c(S(N)(=O)=O)c1Cl
InChIInChI=1S/C10H10Cl2FNO4S/c1-4(2)18-10(15)5-3-6(13)8(12)9(7(5)11)19(14,16)17/h3-4H,1-2H3,(H2,14,16,17)
InChIKeyBUYXYTAYXKZDAQ-UHFFFAOYSA-N
MW330.16 g/mol
LogP2.35
Rot. Bonds3

About propan-2-yl 2,4-dichloro-5-fluoro-3-sulfamoylbenzoate

propan-2-yl 2,4-dichloro-5-fluoro-3-sulfamoylbenzoate (PubChem CID 65380211) has the molecular formula C10H10Cl2FNO4S and a molecular weight of 330.16 g/mol. Its IUPAC name is propan-2-yl 2,4-dichloro-5-fluoro-3-sulfamoylbenzoate.

Molecular Properties

Compound Namepropan-2-yl 2,4-dichloro-5-fluoro-3-sulfamoylbenzoate
PubChem CID65380211
Molecular FormulaC10H10Cl2FNO4S
Molecular Weight330.16 g/mol
Exact Mass328.97
IUPAC Namepropan-2-yl 2,4-dichloro-5-fluoro-3-sulfamoylbenzoate
SMILESCC(C)OC(=O)c1cc(F)c(Cl)c(S(N)(=O)=O)c1Cl
InChIInChI=1S/C10H10Cl2FNO4S/c1-4(2)18-10(15)5-3-6(13)8(12)9(7(5)11)19(14,16)17/h3-4H,1-2H3,(H2,14,16,17)
InChIKeyBUYXYTAYXKZDAQ-UHFFFAOYSA-N
XLogP2.35
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.16
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze propan-2-yl 2,4-dichloro-5-fluoro-3-sulfamoylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2,4-dichloro-5-fluoro-3-sulfamoylbenzoate?
The IUPAC name of propan-2-yl 2,4-dichloro-5-fluoro-3-sulfamoylbenzoate (CID 65380211) is propan-2-yl 2,4-dichloro-5-fluoro-3-sulfamoylbenzoate.
What is the SMILES notation for propan-2-yl 2,4-dichloro-5-fluoro-3-sulfamoylbenzoate?
The canonical SMILES for propan-2-yl 2,4-dichloro-5-fluoro-3-sulfamoylbenzoate is CC(C)OC(=O)c1cc(F)c(Cl)c(S(N)(=O)=O)c1Cl.
What is the InChIKey of propan-2-yl 2,4-dichloro-5-fluoro-3-sulfamoylbenzoate?
The InChIKey is BUYXYTAYXKZDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2FNO4S/c1-4(2)18-10(15)5-3-6(13)8(12)9(7(5)11)19(14,16)17/h3-4H,1-2H3,(H2,14,16,17).
What are the key properties of propan-2-yl 2,4-dichloro-5-fluoro-3-sulfamoylbenzoate?
propan-2-yl 2,4-dichloro-5-fluoro-3-sulfamoylbenzoate has a molecular weight of 330.16 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2,4-dichloro-5-fluoro-3-sulfamoylbenzoate is sourced from PubChem (CID 65380211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).