butan-2-yl 2,3,6-trichloro-5-sulfamoylbenzoate

C11H12Cl3NO4S — CID 65381824

IUPACbutan-2-yl 2,3,6-trichloro-5-sulfamoylbenzoate
SMILESCCC(C)OC(=O)c1c(Cl)c(Cl)cc(S(N)(=O)=O)c1Cl
InChIInChI=1S/C11H12Cl3NO4S/c1-3-5(2)19-11(16)8-9(13)6(12)4-7(10(8)14)20(15,17)18/h4-5H,3H2,1-2H3,(H2,15,17,18)
InChIKeyMBVAEDCWAXJXOX-UHFFFAOYSA-N
MW360.65 g/mol
LogP3.25
Rot. Bonds4

About butan-2-yl 2,3,6-trichloro-5-sulfamoylbenzoate

butan-2-yl 2,3,6-trichloro-5-sulfamoylbenzoate (PubChem CID 65381824) has the molecular formula C11H12Cl3NO4S and a molecular weight of 360.65 g/mol. Its IUPAC name is butan-2-yl 2,3,6-trichloro-5-sulfamoylbenzoate.

Molecular Properties

Compound Namebutan-2-yl 2,3,6-trichloro-5-sulfamoylbenzoate
PubChem CID65381824
Molecular FormulaC11H12Cl3NO4S
Molecular Weight360.65 g/mol
Exact Mass358.96
IUPAC Namebutan-2-yl 2,3,6-trichloro-5-sulfamoylbenzoate
SMILESCCC(C)OC(=O)c1c(Cl)c(Cl)cc(S(N)(=O)=O)c1Cl
InChIInChI=1S/C11H12Cl3NO4S/c1-3-5(2)19-11(16)8-9(13)6(12)4-7(10(8)14)20(15,17)18/h4-5H,3H2,1-2H3,(H2,15,17,18)
InChIKeyMBVAEDCWAXJXOX-UHFFFAOYSA-N
XLogP3.25
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.65
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butan-2-yl 2,3,6-trichloro-5-sulfamoylbenzoate with MolForge

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

Launch Full Analysis

Related Compounds

CID 16921
CID 16921
CID 828300
CID 828300
CID 13318613
CID 13318613
CID 4582978
CID 4582978
CID 65379858
CID 65379858
CID 65380002
CID 65380002
CID 65380009
CID 65380009
CID 65380211
CID 65380211
CID 65380504
CID 65380504
CID 65380618
CID 65380618
CID 65381216
CID 65381216
CID 65381224
CID 65381224

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2,3,6-trichloro-5-sulfamoylbenzoate?
The IUPAC name of butan-2-yl 2,3,6-trichloro-5-sulfamoylbenzoate (CID 65381824) is butan-2-yl 2,3,6-trichloro-5-sulfamoylbenzoate.
What is the SMILES notation for butan-2-yl 2,3,6-trichloro-5-sulfamoylbenzoate?
The canonical SMILES for butan-2-yl 2,3,6-trichloro-5-sulfamoylbenzoate is CCC(C)OC(=O)c1c(Cl)c(Cl)cc(S(N)(=O)=O)c1Cl.
What is the InChIKey of butan-2-yl 2,3,6-trichloro-5-sulfamoylbenzoate?
The InChIKey is MBVAEDCWAXJXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl3NO4S/c1-3-5(2)19-11(16)8-9(13)6(12)4-7(10(8)14)20(15,17)18/h4-5H,3H2,1-2H3,(H2,15,17,18).
What are the key properties of butan-2-yl 2,3,6-trichloro-5-sulfamoylbenzoate?
butan-2-yl 2,3,6-trichloro-5-sulfamoylbenzoate has a molecular weight of 360.65 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2,3,6-trichloro-5-sulfamoylbenzoate is sourced from PubChem (CID 65381824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).