ethyl 5-chloro-2-fluorosulfonylbenzoate

C9H8ClFO4S — CID 165461101

IUPACethyl 5-chloro-2-fluorosulfonylbenzoate
SMILESCCOC(=O)c1cc(Cl)ccc1S(=O)(=O)F
InChIInChI=1S/C9H8ClFO4S/c1-2-15-9(12)7-5-6(10)3-4-8(7)16(11,13)14/h3-5H,2H2,1H3
InChIKeyIABOZXBGHQMHIV-UHFFFAOYSA-N
MW266.68 g/mol
LogP2.17
Rot. Bonds3

About ethyl 5-chloro-2-fluorosulfonylbenzoate

ethyl 5-chloro-2-fluorosulfonylbenzoate (PubChem CID 165461101) has the molecular formula C9H8ClFO4S and a molecular weight of 266.68 g/mol. Its IUPAC name is ethyl 5-chloro-2-fluorosulfonylbenzoate.

Molecular Properties

Compound Nameethyl 5-chloro-2-fluorosulfonylbenzoate
PubChem CID165461101
Molecular FormulaC9H8ClFO4S
Molecular Weight266.68 g/mol
Exact Mass265.98
IUPAC Nameethyl 5-chloro-2-fluorosulfonylbenzoate
SMILESCCOC(=O)c1cc(Cl)ccc1S(=O)(=O)F
InChIInChI=1S/C9H8ClFO4S/c1-2-15-9(12)7-5-6(10)3-4-8(7)16(11,13)14/h3-5H,2H2,1H3
InChIKeyIABOZXBGHQMHIV-UHFFFAOYSA-N
XLogP2.17
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 5-chloro-2-fluorosulfonylbenzoate 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

ethyl 5-chloro-2-methylsulfonylbenzoate
CID 82551225
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
ethyl 2-chloro-4-fluoro-5-fluorosulfonylbenzoate
CID 165453287
ethyl 2,5-dichloro-3-chlorosulfonylbenzoate
CID 43436811
1-O-(2,2-dimethylpropyl) 2-O-ethyl 4-chlorobenzene-1,2-dicarboxylate
CID 23502380
ethyl 4-(2-amino-5-chlorophenyl)sulfonyl-1-methylpyrrole-3-carboxylate
CID 5278337
ethyl 5-chloro-2-(2-methylphenyl)benzoate
CID 142890235
ethyl 2-(2-bromoethyl)-4-chlorobenzoate
CID 174442445
ethyl 5-iodo-2-sulfamoylbenzoate
CID 19376834
ethyl 5-chloro-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 139957908
ethyl 5-chloro-2-propylsulfanylbenzoate
CID 82553574
ethyl 2-chloro-4,5-dihydroxybenzoate
CID 54196354

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-2-fluorosulfonylbenzoate?
The IUPAC name of ethyl 5-chloro-2-fluorosulfonylbenzoate (CID 165461101) is ethyl 5-chloro-2-fluorosulfonylbenzoate.
What is the SMILES notation for ethyl 5-chloro-2-fluorosulfonylbenzoate?
The canonical SMILES for ethyl 5-chloro-2-fluorosulfonylbenzoate is CCOC(=O)c1cc(Cl)ccc1S(=O)(=O)F.
What is the InChIKey of ethyl 5-chloro-2-fluorosulfonylbenzoate?
The InChIKey is IABOZXBGHQMHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFO4S/c1-2-15-9(12)7-5-6(10)3-4-8(7)16(11,13)14/h3-5H,2H2,1H3.
What are the key properties of ethyl 5-chloro-2-fluorosulfonylbenzoate?
ethyl 5-chloro-2-fluorosulfonylbenzoate has a molecular weight of 266.68 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-2-fluorosulfonylbenzoate is sourced from PubChem (CID 165461101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).