tert-butyl 2,4-dichloro-5-fluoro-3-sulfamoylbenzoate

C11H12Cl2FNO4S — CID 65380219

IUPACtert-butyl 2,4-dichloro-5-fluoro-3-sulfamoylbenzoate
SMILESCC(C)(C)OC(=O)c1cc(F)c(Cl)c(S(N)(=O)=O)c1Cl
InChIInChI=1S/C11H12Cl2FNO4S/c1-11(2,3)19-10(16)5-4-6(14)8(13)9(7(5)12)20(15,17)18/h4H,1-3H3,(H2,15,17,18)
InChIKeyKLMMCUYSMAWRBW-UHFFFAOYSA-N
MW344.19 g/mol
LogP2.74
Rot. Bonds2

About tert-butyl 2,4-dichloro-5-fluoro-3-sulfamoylbenzoate

tert-butyl 2,4-dichloro-5-fluoro-3-sulfamoylbenzoate (PubChem CID 65380219) has the molecular formula C11H12Cl2FNO4S and a molecular weight of 344.19 g/mol. Its IUPAC name is tert-butyl 2,4-dichloro-5-fluoro-3-sulfamoylbenzoate.

Molecular Properties

Compound Nametert-butyl 2,4-dichloro-5-fluoro-3-sulfamoylbenzoate
PubChem CID65380219
Molecular FormulaC11H12Cl2FNO4S
Molecular Weight344.19 g/mol
Exact Mass342.98
IUPAC Nametert-butyl 2,4-dichloro-5-fluoro-3-sulfamoylbenzoate
SMILESCC(C)(C)OC(=O)c1cc(F)c(Cl)c(S(N)(=O)=O)c1Cl
InChIInChI=1S/C11H12Cl2FNO4S/c1-11(2,3)19-10(16)5-4-6(14)8(13)9(7(5)12)20(15,17)18/h4H,1-3H3,(H2,15,17,18)
InChIKeyKLMMCUYSMAWRBW-UHFFFAOYSA-N
XLogP2.74
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.19
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 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

Related Compounds

tert-butyl 4-bromo-2-fluoro-5-sulfamoylbenzoate
CID 65382446
tert-butyl 2-fluoro-5-sulfamoylbenzoate
CID 65380016
tert-butyl 2-chloro-5-chlorosulfonyl-4-fluorobenzoate
CID 65396935
tert-butyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
CID 65397316
2,4-dichloro-5-fluoro-N-methyl-N-(2-methylpropyl)-3-sulfamoylbenzamide
CID 65388717
N-butan-2-yl-2,4-dichloro-5-fluoro-N-methyl-3-sulfamoylbenzamide
CID 65386227
propyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate
CID 65396721
3-methylbutyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate
CID 65373326
tert-butyl 5-methyl-2-sulfamoylbenzoate
CID 141088052
tert-butyl 3-fluoro-4-methyl-5-sulfamoylbenzoate
CID 65382650
3-carbamoyl-2,6-dichloro-5-fluorobenzenesulfonyl chloride
CID 65367638
cyclopropylmethyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate
CID 65397135

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,4-dichloro-5-fluoro-3-sulfamoylbenzoate?
The IUPAC name of tert-butyl 2,4-dichloro-5-fluoro-3-sulfamoylbenzoate (CID 65380219) is tert-butyl 2,4-dichloro-5-fluoro-3-sulfamoylbenzoate.
What is the SMILES notation for tert-butyl 2,4-dichloro-5-fluoro-3-sulfamoylbenzoate?
The canonical SMILES for tert-butyl 2,4-dichloro-5-fluoro-3-sulfamoylbenzoate is CC(C)(C)OC(=O)c1cc(F)c(Cl)c(S(N)(=O)=O)c1Cl.
What is the InChIKey of tert-butyl 2,4-dichloro-5-fluoro-3-sulfamoylbenzoate?
The InChIKey is KLMMCUYSMAWRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2FNO4S/c1-11(2,3)19-10(16)5-4-6(14)8(13)9(7(5)12)20(15,17)18/h4H,1-3H3,(H2,15,17,18).
What are the key properties of tert-butyl 2,4-dichloro-5-fluoro-3-sulfamoylbenzoate?
tert-butyl 2,4-dichloro-5-fluoro-3-sulfamoylbenzoate has a molecular weight of 344.19 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,4-dichloro-5-fluoro-3-sulfamoylbenzoate is sourced from PubChem (CID 65380219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).