ethyl 2-chlorosulfonyl-6-fluorobenzoate

C9H8ClFO4S — CID 112556122

IUPACethyl 2-chlorosulfonyl-6-fluorobenzoate
SMILESCCOC(=O)c1c(F)cccc1S(=O)(=O)Cl
InChIInChI=1S/C9H8ClFO4S/c1-2-15-9(12)8-6(11)4-3-5-7(8)16(10,13)14/h3-5H,2H2,1H3
InChIKeyWGVCOULGQPAZIT-UHFFFAOYSA-N
MW266.68 g/mol
LogP1.93
Rot. Bonds3

About ethyl 2-chlorosulfonyl-6-fluorobenzoate

ethyl 2-chlorosulfonyl-6-fluorobenzoate (PubChem CID 112556122) has the molecular formula C9H8ClFO4S and a molecular weight of 266.68 g/mol. Its IUPAC name is ethyl 2-chlorosulfonyl-6-fluorobenzoate.

Molecular Properties

Compound Nameethyl 2-chlorosulfonyl-6-fluorobenzoate
PubChem CID112556122
Molecular FormulaC9H8ClFO4S
Molecular Weight266.68 g/mol
Exact Mass265.98
IUPAC Nameethyl 2-chlorosulfonyl-6-fluorobenzoate
SMILESCCOC(=O)c1c(F)cccc1S(=O)(=O)Cl
InChIInChI=1S/C9H8ClFO4S/c1-2-15-9(12)8-6(11)4-3-5-7(8)16(10,13)14/h3-5H,2H2,1H3
InChIKeyWGVCOULGQPAZIT-UHFFFAOYSA-N
XLogP1.93
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 ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-chlorosulfonyl-6-fluorobenzoate 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 2,6-difluorobenzoate
CID 519631
ethyl 2-chloro-3,6-difluorobenzoate
CID 46311291
ethyl 2-(3,5-dichlorophenyl)-6-fluorobenzoate
CID 134623708
ethyl 2-(4-ethoxycarbonylphenyl)-6-fluorobenzoate
CID 102026387
2-O-butyl 1-O-ethyl 3-fluorobenzene-1,2-dicarboxylate
CID 23502332
ethyl 2-(2-bromopropanoyl)-6-fluorobenzoate
CID 134644419
ethyl 2-(1-bromo-2-oxopropyl)-6-fluorobenzoate
CID 134644289
2-methoxyethyl 3-chlorosulfonyl-2,6-difluorobenzoate
CID 65373920
ethyl 2,3-difluorobenzoate
CID 2761174
ethyl 2,6-dimethylbenzoate
CID 520807
propyl 2-fluoro-6-methylbenzoate
CID 135122544
ethyl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate
CID 43381750

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chlorosulfonyl-6-fluorobenzoate?
The IUPAC name of ethyl 2-chlorosulfonyl-6-fluorobenzoate (CID 112556122) is ethyl 2-chlorosulfonyl-6-fluorobenzoate.
What is the SMILES notation for ethyl 2-chlorosulfonyl-6-fluorobenzoate?
The canonical SMILES for ethyl 2-chlorosulfonyl-6-fluorobenzoate is CCOC(=O)c1c(F)cccc1S(=O)(=O)Cl.
What is the InChIKey of ethyl 2-chlorosulfonyl-6-fluorobenzoate?
The InChIKey is WGVCOULGQPAZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFO4S/c1-2-15-9(12)8-6(11)4-3-5-7(8)16(10,13)14/h3-5H,2H2,1H3.
What are the key properties of ethyl 2-chlorosulfonyl-6-fluorobenzoate?
ethyl 2-chlorosulfonyl-6-fluorobenzoate has a molecular weight of 266.68 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chlorosulfonyl-6-fluorobenzoate is sourced from PubChem (CID 112556122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).