propyl 5-bromo-2-fluoro-3-sulfamoylbenzoate

C10H11BrFNO4S — CID 65382220

IUPACpropyl 5-bromo-2-fluoro-3-sulfamoylbenzoate
SMILESCCCOC(=O)c1cc(Br)cc(S(N)(=O)=O)c1F
InChIInChI=1S/C10H11BrFNO4S/c1-2-3-17-10(14)7-4-6(11)5-8(9(7)12)18(13,15)16/h4-5H,2-3H2,1H3,(H2,13,15,16)
InChIKeyNSRNFIXKKCYNGS-UHFFFAOYSA-N
MW340.17 g/mol
LogP1.80
Rot. Bonds4

About propyl 5-bromo-2-fluoro-3-sulfamoylbenzoate

propyl 5-bromo-2-fluoro-3-sulfamoylbenzoate (PubChem CID 65382220) has the molecular formula C10H11BrFNO4S and a molecular weight of 340.17 g/mol. Its IUPAC name is propyl 5-bromo-2-fluoro-3-sulfamoylbenzoate.

Molecular Properties

Compound Namepropyl 5-bromo-2-fluoro-3-sulfamoylbenzoate
PubChem CID65382220
Molecular FormulaC10H11BrFNO4S
Molecular Weight340.17 g/mol
Exact Mass338.96
IUPAC Namepropyl 5-bromo-2-fluoro-3-sulfamoylbenzoate
SMILESCCCOC(=O)c1cc(Br)cc(S(N)(=O)=O)c1F
InChIInChI=1S/C10H11BrFNO4S/c1-2-3-17-10(14)7-4-6(11)5-8(9(7)12)18(13,15)16/h4-5H,2-3H2,1H3,(H2,13,15,16)
InChIKeyNSRNFIXKKCYNGS-UHFFFAOYSA-N
XLogP1.80
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.17
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propyl 4-bromo-2-fluoro-5-sulfamoylbenzoate
CID 65379597
propyl 5-bromo-3-chlorosulfonyl-2-methylbenzoate
CID 65396915
pentyl 5-chloro-2-fluoro-3-sulfamoylbenzoate
CID 65382503
5-bromo-2-fluoro-N,N-dimethyl-3-sulfamoylbenzamide
CID 65373691
ethyl 2,5-dibromo-3-sulfamoylbenzoate
CID 114375929
propyl 4-bromo-2-chloro-5-sulfamoylbenzoate
CID 65380802
dipropyl 3,5-dibromobenzene-1,2-dicarboxylate
CID 139812006
5-bromo-2-fluoro-N-(3-methylpentan-2-yl)-3-sulfamoylbenzamide
CID 65386494
5-bromo-2-fluoro-N-methyl-N-(2-methylbutan-2-yl)-3-sulfamoylbenzamide
CID 65387143
5-bromo-2-fluoro-N-(4-methoxybutyl)-3-sulfamoylbenzamide
CID 65388620
4-methylpentyl 5-bromo-3-chlorosulfonyl-2-fluorobenzoate
CID 65376051
propyl 2,3,4,5-tetrafluorobenzoate
CID 78968858

Frequently Asked Questions

What is the IUPAC name of propyl 5-bromo-2-fluoro-3-sulfamoylbenzoate?
The IUPAC name of propyl 5-bromo-2-fluoro-3-sulfamoylbenzoate (CID 65382220) is propyl 5-bromo-2-fluoro-3-sulfamoylbenzoate.
What is the SMILES notation for propyl 5-bromo-2-fluoro-3-sulfamoylbenzoate?
The canonical SMILES for propyl 5-bromo-2-fluoro-3-sulfamoylbenzoate is CCCOC(=O)c1cc(Br)cc(S(N)(=O)=O)c1F.
What is the InChIKey of propyl 5-bromo-2-fluoro-3-sulfamoylbenzoate?
The InChIKey is NSRNFIXKKCYNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrFNO4S/c1-2-3-17-10(14)7-4-6(11)5-8(9(7)12)18(13,15)16/h4-5H,2-3H2,1H3,(H2,13,15,16).
What are the key properties of propyl 5-bromo-2-fluoro-3-sulfamoylbenzoate?
propyl 5-bromo-2-fluoro-3-sulfamoylbenzoate has a molecular weight of 340.17 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-bromo-2-fluoro-3-sulfamoylbenzoate is sourced from PubChem (CID 65382220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).