ethyl 2-chloro-4-fluoro-5-sulfamoylbenzoate

C9H9ClFNO4S — CID 13318613

IUPACethyl 2-chloro-4-fluoro-5-sulfamoylbenzoate
SMILESCCOC(=O)c1cc(S(N)(=O)=O)c(F)cc1Cl
InChIInChI=1S/C9H9ClFNO4S/c1-2-16-9(13)5-3-8(17(12,14)15)7(11)4-6(5)10/h3-4H,2H2,1H3,(H2,12,14,15)
InChIKeyRQHHBGSOHVYWTM-UHFFFAOYSA-N
MW281.69 g/mol
LogP1.30
Rot. Bonds3

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

ethyl 2-chloro-4-fluoro-5-sulfamoylbenzoate (PubChem CID 13318613) has the molecular formula C9H9ClFNO4S and a molecular weight of 281.69 g/mol. Its IUPAC name is ethyl 2-chloro-4-fluoro-5-sulfamoylbenzoate.

Molecular Properties

Compound Nameethyl 2-chloro-4-fluoro-5-sulfamoylbenzoate
PubChem CID13318613
Molecular FormulaC9H9ClFNO4S
Molecular Weight281.69 g/mol
Exact Mass280.99
IUPAC Nameethyl 2-chloro-4-fluoro-5-sulfamoylbenzoate
SMILESCCOC(=O)c1cc(S(N)(=O)=O)c(F)cc1Cl
InChIInChI=1S/C9H9ClFNO4S/c1-2-16-9(13)5-3-8(17(12,14)15)7(11)4-6(5)10/h3-4H,2H2,1H3,(H2,12,14,15)
InChIKeyRQHHBGSOHVYWTM-UHFFFAOYSA-N
XLogP1.30
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.69
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-fluoro-5-sulfamoylbenzoate?
The IUPAC name of ethyl 2-chloro-4-fluoro-5-sulfamoylbenzoate (CID 13318613) is ethyl 2-chloro-4-fluoro-5-sulfamoylbenzoate.
What is the SMILES notation for ethyl 2-chloro-4-fluoro-5-sulfamoylbenzoate?
The canonical SMILES for ethyl 2-chloro-4-fluoro-5-sulfamoylbenzoate is CCOC(=O)c1cc(S(N)(=O)=O)c(F)cc1Cl.
What is the InChIKey of ethyl 2-chloro-4-fluoro-5-sulfamoylbenzoate?
The InChIKey is RQHHBGSOHVYWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClFNO4S/c1-2-16-9(13)5-3-8(17(12,14)15)7(11)4-6(5)10/h3-4H,2H2,1H3,(H2,12,14,15).
What are the key properties of ethyl 2-chloro-4-fluoro-5-sulfamoylbenzoate?
ethyl 2-chloro-4-fluoro-5-sulfamoylbenzoate has a molecular weight of 281.69 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-fluoro-5-sulfamoylbenzoate is sourced from PubChem (CID 13318613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).