ethyl 2-chloro-4-fluoro-5-fluorosulfonylbenzoate

C9H7ClF2O4S — CID 165453287

IUPACethyl 2-chloro-4-fluoro-5-fluorosulfonylbenzoate
SMILESCCOC(=O)c1cc(S(=O)(=O)F)c(F)cc1Cl
InChIInChI=1S/C9H7ClF2O4S/c1-2-16-9(13)5-3-8(17(12,14)15)7(11)4-6(5)10/h3-4H,2H2,1H3
InChIKeySEESLIIBOQZDIE-UHFFFAOYSA-N
MW284.67 g/mol
LogP2.31
Rot. Bonds3

About ethyl 2-chloro-4-fluoro-5-fluorosulfonylbenzoate

ethyl 2-chloro-4-fluoro-5-fluorosulfonylbenzoate (PubChem CID 165453287) has the molecular formula C9H7ClF2O4S and a molecular weight of 284.67 g/mol. Its IUPAC name is ethyl 2-chloro-4-fluoro-5-fluorosulfonylbenzoate.

Molecular Properties

Compound Nameethyl 2-chloro-4-fluoro-5-fluorosulfonylbenzoate
PubChem CID165453287
Molecular FormulaC9H7ClF2O4S
Molecular Weight284.67 g/mol
Exact Mass283.97
IUPAC Nameethyl 2-chloro-4-fluoro-5-fluorosulfonylbenzoate
SMILESCCOC(=O)c1cc(S(=O)(=O)F)c(F)cc1Cl
InChIInChI=1S/C9H7ClF2O4S/c1-2-16-9(13)5-3-8(17(12,14)15)7(11)4-6(5)10/h3-4H,2H2,1H3
InChIKeySEESLIIBOQZDIE-UHFFFAOYSA-N
XLogP2.31
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.67
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-chloro-2-fluorosulfonylbenzoate
CID 165461101
ethyl 2-chloro-5-cyano-4-fluorobenzoate
CID 134650896
hexyl 2-chloro-5-chlorosulfonyl-4-fluorobenzoate
CID 65374897
ethyl 2-chloro-4,5-dimethylbenzoate
CID 82550536
ethyl 2-chloro-5-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfamoyl]-4-fluorobenzoate
CID 167796401
ethyl 2-chloro-4,5-dihydroxybenzoate
CID 54196354
ethyl 2-chloro-5-(1,3-dioxo-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-2-yl)-4-fluorobenzoate
CID 13372494
methyl 2,4-dichloro-5-fluorosulfonylbenzoate
CID 122236166
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
tert-butyl 2-chloro-5-chlorosulfonyl-4-fluorobenzoate
CID 65396935
ethyl 3-chloro-2,5,6-trifluorobenzoate
CID 134644179
ethyl 2,3,4-trichloro-5-fluorobenzoate
CID 81445840

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-fluoro-5-fluorosulfonylbenzoate?
The IUPAC name of ethyl 2-chloro-4-fluoro-5-fluorosulfonylbenzoate (CID 165453287) is ethyl 2-chloro-4-fluoro-5-fluorosulfonylbenzoate.
What is the SMILES notation for ethyl 2-chloro-4-fluoro-5-fluorosulfonylbenzoate?
The canonical SMILES for ethyl 2-chloro-4-fluoro-5-fluorosulfonylbenzoate is CCOC(=O)c1cc(S(=O)(=O)F)c(F)cc1Cl.
What is the InChIKey of ethyl 2-chloro-4-fluoro-5-fluorosulfonylbenzoate?
The InChIKey is SEESLIIBOQZDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF2O4S/c1-2-16-9(13)5-3-8(17(12,14)15)7(11)4-6(5)10/h3-4H,2H2,1H3.
What are the key properties of ethyl 2-chloro-4-fluoro-5-fluorosulfonylbenzoate?
ethyl 2-chloro-4-fluoro-5-fluorosulfonylbenzoate has a molecular weight of 284.67 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-fluoro-5-fluorosulfonylbenzoate is sourced from PubChem (CID 165453287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).