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'}

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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).