propyl 2-chloro-4-fluoro-5-sulfamoylbenzoate

C10H11ClFNO4S — CID 65380002

IUPACpropyl 2-chloro-4-fluoro-5-sulfamoylbenzoate
SMILESCCCOC(=O)c1cc(S(N)(=O)=O)c(F)cc1Cl
InChIInChI=1S/C10H11ClFNO4S/c1-2-3-17-10(14)6-4-9(18(13,15)16)8(12)5-7(6)11/h4-5H,2-3H2,1H3,(H2,13,15,16)
InChIKeyGZNBDHODDBLRIT-UHFFFAOYSA-N
MW295.72 g/mol
LogP1.69
Rot. Bonds4

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

propyl 2-chloro-4-fluoro-5-sulfamoylbenzoate (PubChem CID 65380002) has the molecular formula C10H11ClFNO4S and a molecular weight of 295.72 g/mol. Its IUPAC name is propyl 2-chloro-4-fluoro-5-sulfamoylbenzoate.

Molecular Properties

Compound Namepropyl 2-chloro-4-fluoro-5-sulfamoylbenzoate
PubChem CID65380002
Molecular FormulaC10H11ClFNO4S
Molecular Weight295.72 g/mol
Exact Mass295.01
IUPAC Namepropyl 2-chloro-4-fluoro-5-sulfamoylbenzoate
SMILESCCCOC(=O)c1cc(S(N)(=O)=O)c(F)cc1Cl
InChIInChI=1S/C10H11ClFNO4S/c1-2-3-17-10(14)6-4-9(18(13,15)16)8(12)5-7(6)11/h4-5H,2-3H2,1H3,(H2,13,15,16)
InChIKeyGZNBDHODDBLRIT-UHFFFAOYSA-N
XLogP1.69
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.72
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propyl 2-chloro-4-fluoro-5-sulfamoylbenzoate?
The IUPAC name of propyl 2-chloro-4-fluoro-5-sulfamoylbenzoate (CID 65380002) is propyl 2-chloro-4-fluoro-5-sulfamoylbenzoate.
What is the SMILES notation for propyl 2-chloro-4-fluoro-5-sulfamoylbenzoate?
The canonical SMILES for propyl 2-chloro-4-fluoro-5-sulfamoylbenzoate is CCCOC(=O)c1cc(S(N)(=O)=O)c(F)cc1Cl.
What is the InChIKey of propyl 2-chloro-4-fluoro-5-sulfamoylbenzoate?
The InChIKey is GZNBDHODDBLRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFNO4S/c1-2-3-17-10(14)6-4-9(18(13,15)16)8(12)5-7(6)11/h4-5H,2-3H2,1H3,(H2,13,15,16).
What are the key properties of propyl 2-chloro-4-fluoro-5-sulfamoylbenzoate?
propyl 2-chloro-4-fluoro-5-sulfamoylbenzoate has a molecular weight of 295.72 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-chloro-4-fluoro-5-sulfamoylbenzoate is sourced from PubChem (CID 65380002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).