butan-2-yl 2-chloro-4-fluoro-5-sulfamoylbenzoate

C11H13ClFNO4S — CID 65380618

IUPACbutan-2-yl 2-chloro-4-fluoro-5-sulfamoylbenzoate
SMILESCCC(C)OC(=O)c1cc(S(N)(=O)=O)c(F)cc1Cl
InChIInChI=1S/C11H13ClFNO4S/c1-3-6(2)18-11(15)7-4-10(19(14,16)17)9(13)5-8(7)12/h4-6H,3H2,1-2H3,(H2,14,16,17)
InChIKeyIBQWIRXMOCSMAN-UHFFFAOYSA-N
MW309.75 g/mol
LogP2.08
Rot. Bonds4

About butan-2-yl 2-chloro-4-fluoro-5-sulfamoylbenzoate

butan-2-yl 2-chloro-4-fluoro-5-sulfamoylbenzoate (PubChem CID 65380618) has the molecular formula C11H13ClFNO4S and a molecular weight of 309.75 g/mol. Its IUPAC name is butan-2-yl 2-chloro-4-fluoro-5-sulfamoylbenzoate.

Molecular Properties

Compound Namebutan-2-yl 2-chloro-4-fluoro-5-sulfamoylbenzoate
PubChem CID65380618
Molecular FormulaC11H13ClFNO4S
Molecular Weight309.75 g/mol
Exact Mass309.02
IUPAC Namebutan-2-yl 2-chloro-4-fluoro-5-sulfamoylbenzoate
SMILESCCC(C)OC(=O)c1cc(S(N)(=O)=O)c(F)cc1Cl
InChIInChI=1S/C11H13ClFNO4S/c1-3-6(2)18-11(15)7-4-10(19(14,16)17)9(13)5-8(7)12/h4-6H,3H2,1-2H3,(H2,14,16,17)
InChIKeyIBQWIRXMOCSMAN-UHFFFAOYSA-N
XLogP2.08
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze butan-2-yl 2-chloro-4-fluoro-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

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-chloro-4-fluoro-5-sulfamoylbenzoate?
The IUPAC name of butan-2-yl 2-chloro-4-fluoro-5-sulfamoylbenzoate (CID 65380618) is butan-2-yl 2-chloro-4-fluoro-5-sulfamoylbenzoate.
What is the SMILES notation for butan-2-yl 2-chloro-4-fluoro-5-sulfamoylbenzoate?
The canonical SMILES for butan-2-yl 2-chloro-4-fluoro-5-sulfamoylbenzoate is CCC(C)OC(=O)c1cc(S(N)(=O)=O)c(F)cc1Cl.
What is the InChIKey of butan-2-yl 2-chloro-4-fluoro-5-sulfamoylbenzoate?
The InChIKey is IBQWIRXMOCSMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO4S/c1-3-6(2)18-11(15)7-4-10(19(14,16)17)9(13)5-8(7)12/h4-6H,3H2,1-2H3,(H2,14,16,17).
What are the key properties of butan-2-yl 2-chloro-4-fluoro-5-sulfamoylbenzoate?
butan-2-yl 2-chloro-4-fluoro-5-sulfamoylbenzoate has a molecular weight of 309.75 g/mol, XLogP of 2.08, 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-chloro-4-fluoro-5-sulfamoylbenzoate is sourced from PubChem (CID 65380618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).