ethyl 5-bromo-3-chlorosulfonyl-2-fluorobenzoate

C9H7BrClFO4S — CID 43436795

IUPACethyl 5-bromo-3-chlorosulfonyl-2-fluorobenzoate
SMILESCCOC(=O)c1cc(Br)cc(S(=O)(=O)Cl)c1F
InChIInChI=1S/C9H7BrClFO4S/c1-2-16-9(13)6-3-5(10)4-7(8(6)12)17(11,14)15/h3-4H,2H2,1H3
InChIKeyIWZFSIKPXVYYIW-UHFFFAOYSA-N
MW345.57 g/mol
LogP2.69
Rot. Bonds3

About ethyl 5-bromo-3-chlorosulfonyl-2-fluorobenzoate

ethyl 5-bromo-3-chlorosulfonyl-2-fluorobenzoate (PubChem CID 43436795) has the molecular formula C9H7BrClFO4S and a molecular weight of 345.57 g/mol. Its IUPAC name is ethyl 5-bromo-3-chlorosulfonyl-2-fluorobenzoate.

Molecular Properties

Compound Nameethyl 5-bromo-3-chlorosulfonyl-2-fluorobenzoate
PubChem CID43436795
Molecular FormulaC9H7BrClFO4S
Molecular Weight345.57 g/mol
Exact Mass343.89
IUPAC Nameethyl 5-bromo-3-chlorosulfonyl-2-fluorobenzoate
SMILESCCOC(=O)c1cc(Br)cc(S(=O)(=O)Cl)c1F
InChIInChI=1S/C9H7BrClFO4S/c1-2-16-9(13)6-3-5(10)4-7(8(6)12)17(11,14)15/h3-4H,2H2,1H3
InChIKeyIWZFSIKPXVYYIW-UHFFFAOYSA-N
XLogP2.69
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.57
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-3-chlorosulfonyl-2-fluorobenzoate?
The IUPAC name of ethyl 5-bromo-3-chlorosulfonyl-2-fluorobenzoate (CID 43436795) is ethyl 5-bromo-3-chlorosulfonyl-2-fluorobenzoate.
What is the SMILES notation for ethyl 5-bromo-3-chlorosulfonyl-2-fluorobenzoate?
The canonical SMILES for ethyl 5-bromo-3-chlorosulfonyl-2-fluorobenzoate is CCOC(=O)c1cc(Br)cc(S(=O)(=O)Cl)c1F.
What is the InChIKey of ethyl 5-bromo-3-chlorosulfonyl-2-fluorobenzoate?
The InChIKey is IWZFSIKPXVYYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClFO4S/c1-2-16-9(13)6-3-5(10)4-7(8(6)12)17(11,14)15/h3-4H,2H2,1H3.
What are the key properties of ethyl 5-bromo-3-chlorosulfonyl-2-fluorobenzoate?
ethyl 5-bromo-3-chlorosulfonyl-2-fluorobenzoate has a molecular weight of 345.57 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-3-chlorosulfonyl-2-fluorobenzoate is sourced from PubChem (CID 43436795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).