methyl 3-bromo-2-fluoro-5-sulfamoylbenzoate

C8H7BrFNO4S — CID 155970470

IUPACmethyl 3-bromo-2-fluoro-5-sulfamoylbenzoate
SMILESCOC(=O)c1cc(S(N)(=O)=O)cc(Br)c1F
InChIInChI=1S/C8H7BrFNO4S/c1-15-8(12)5-2-4(16(11,13)14)3-6(9)7(5)10/h2-3H,1H3,(H2,11,13,14)
InChIKeyLWBSPAACUGBNDH-UHFFFAOYSA-N
MW312.12 g/mol
LogP1.02
Rot. Bonds2

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

methyl 3-bromo-2-fluoro-5-sulfamoylbenzoate (PubChem CID 155970470) has the molecular formula C8H7BrFNO4S and a molecular weight of 312.12 g/mol. Its IUPAC name is methyl 3-bromo-2-fluoro-5-sulfamoylbenzoate.

Molecular Properties

Compound Namemethyl 3-bromo-2-fluoro-5-sulfamoylbenzoate
PubChem CID155970470
Molecular FormulaC8H7BrFNO4S
Molecular Weight312.12 g/mol
Exact Mass310.93
IUPAC Namemethyl 3-bromo-2-fluoro-5-sulfamoylbenzoate
SMILESCOC(=O)c1cc(S(N)(=O)=O)cc(Br)c1F
InChIInChI=1S/C8H7BrFNO4S/c1-15-8(12)5-2-4(16(11,13)14)3-6(9)7(5)10/h2-3H,1H3,(H2,11,13,14)
InChIKeyLWBSPAACUGBNDH-UHFFFAOYSA-N
XLogP1.02
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.12
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-2-fluoro-5-sulfamoylbenzoate?
The IUPAC name of methyl 3-bromo-2-fluoro-5-sulfamoylbenzoate (CID 155970470) is methyl 3-bromo-2-fluoro-5-sulfamoylbenzoate.
What is the SMILES notation for methyl 3-bromo-2-fluoro-5-sulfamoylbenzoate?
The canonical SMILES for methyl 3-bromo-2-fluoro-5-sulfamoylbenzoate is COC(=O)c1cc(S(N)(=O)=O)cc(Br)c1F.
What is the InChIKey of methyl 3-bromo-2-fluoro-5-sulfamoylbenzoate?
The InChIKey is LWBSPAACUGBNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrFNO4S/c1-15-8(12)5-2-4(16(11,13)14)3-6(9)7(5)10/h2-3H,1H3,(H2,11,13,14).
What are the key properties of methyl 3-bromo-2-fluoro-5-sulfamoylbenzoate?
methyl 3-bromo-2-fluoro-5-sulfamoylbenzoate has a molecular weight of 312.12 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-2-fluoro-5-sulfamoylbenzoate is sourced from PubChem (CID 155970470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).