propan-2-yl 5-chloro-2-fluoro-3-sulfamoylbenzoate

C10H11ClFNO4S — CID 65380009

IUPACpropan-2-yl 5-chloro-2-fluoro-3-sulfamoylbenzoate
SMILESCC(C)OC(=O)c1cc(Cl)cc(S(N)(=O)=O)c1F
InChIInChI=1S/C10H11ClFNO4S/c1-5(2)17-10(14)7-3-6(11)4-8(9(7)12)18(13,15)16/h3-5H,1-2H3,(H2,13,15,16)
InChIKeyLWCPVPORFURFCY-UHFFFAOYSA-N
MW295.72 g/mol
LogP1.69
Rot. Bonds3

About propan-2-yl 5-chloro-2-fluoro-3-sulfamoylbenzoate

propan-2-yl 5-chloro-2-fluoro-3-sulfamoylbenzoate (PubChem CID 65380009) has the molecular formula C10H11ClFNO4S and a molecular weight of 295.72 g/mol. Its IUPAC name is propan-2-yl 5-chloro-2-fluoro-3-sulfamoylbenzoate.

Molecular Properties

Compound Namepropan-2-yl 5-chloro-2-fluoro-3-sulfamoylbenzoate
PubChem CID65380009
Molecular FormulaC10H11ClFNO4S
Molecular Weight295.72 g/mol
Exact Mass295.01
IUPAC Namepropan-2-yl 5-chloro-2-fluoro-3-sulfamoylbenzoate
SMILESCC(C)OC(=O)c1cc(Cl)cc(S(N)(=O)=O)c1F
InChIInChI=1S/C10H11ClFNO4S/c1-5(2)17-10(14)7-3-6(11)4-8(9(7)12)18(13,15)16/h3-5H,1-2H3,(H2,13,15,16)
InChIKeyLWCPVPORFURFCY-UHFFFAOYSA-N
XLogP1.69
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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 propan-2-yl 5-chloro-2-fluoro-3-sulfamoylbenzoate?
The IUPAC name of propan-2-yl 5-chloro-2-fluoro-3-sulfamoylbenzoate (CID 65380009) is propan-2-yl 5-chloro-2-fluoro-3-sulfamoylbenzoate.
What is the SMILES notation for propan-2-yl 5-chloro-2-fluoro-3-sulfamoylbenzoate?
The canonical SMILES for propan-2-yl 5-chloro-2-fluoro-3-sulfamoylbenzoate is CC(C)OC(=O)c1cc(Cl)cc(S(N)(=O)=O)c1F.
What is the InChIKey of propan-2-yl 5-chloro-2-fluoro-3-sulfamoylbenzoate?
The InChIKey is LWCPVPORFURFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFNO4S/c1-5(2)17-10(14)7-3-6(11)4-8(9(7)12)18(13,15)16/h3-5H,1-2H3,(H2,13,15,16).
What are the key properties of propan-2-yl 5-chloro-2-fluoro-3-sulfamoylbenzoate?
propan-2-yl 5-chloro-2-fluoro-3-sulfamoylbenzoate has a molecular weight of 295.72 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-chloro-2-fluoro-3-sulfamoylbenzoate is sourced from PubChem (CID 65380009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).