(3-bromophenyl)methyl 2-fluoro-5-sulfamoylbenzoate

C14H11BrFNO4S — CID 17495492

IUPAC(3-bromophenyl)methyl 2-fluoro-5-sulfamoylbenzoate
SMILESNS(=O)(=O)c1ccc(F)c(C(=O)OCc2cccc(Br)c2)c1
InChIInChI=1S/C14H11BrFNO4S/c15-10-3-1-2-9(6-10)8-21-14(18)12-7-11(22(17,19)20)4-5-13(12)16/h1-7H,8H2,(H2,17,19,20)
InChIKeyUMMMJIJUFMUSEI-UHFFFAOYSA-N
MW388.21 g/mol
LogP2.59
Rot. Bonds4

About (3-bromophenyl)methyl 2-fluoro-5-sulfamoylbenzoate

(3-bromophenyl)methyl 2-fluoro-5-sulfamoylbenzoate (PubChem CID 17495492) has the molecular formula C14H11BrFNO4S and a molecular weight of 388.21 g/mol. Its IUPAC name is (3-bromophenyl)methyl 2-fluoro-5-sulfamoylbenzoate.

Molecular Properties

Compound Name(3-bromophenyl)methyl 2-fluoro-5-sulfamoylbenzoate
PubChem CID17495492
Molecular FormulaC14H11BrFNO4S
Molecular Weight388.21 g/mol
Exact Mass386.96
IUPAC Name(3-bromophenyl)methyl 2-fluoro-5-sulfamoylbenzoate
SMILESNS(=O)(=O)c1ccc(F)c(C(=O)OCc2cccc(Br)c2)c1
InChIInChI=1S/C14H11BrFNO4S/c15-10-3-1-2-9(6-10)8-21-14(18)12-7-11(22(17,19)20)4-5-13(12)16/h1-7H,8H2,(H2,17,19,20)
InChIKeyUMMMJIJUFMUSEI-UHFFFAOYSA-N
XLogP2.59
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.21
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)methyl 2-fluoro-5-sulfamoylbenzoate?
The IUPAC name of (3-bromophenyl)methyl 2-fluoro-5-sulfamoylbenzoate (CID 17495492) is (3-bromophenyl)methyl 2-fluoro-5-sulfamoylbenzoate.
What is the SMILES notation for (3-bromophenyl)methyl 2-fluoro-5-sulfamoylbenzoate?
The canonical SMILES for (3-bromophenyl)methyl 2-fluoro-5-sulfamoylbenzoate is NS(=O)(=O)c1ccc(F)c(C(=O)OCc2cccc(Br)c2)c1.
What is the InChIKey of (3-bromophenyl)methyl 2-fluoro-5-sulfamoylbenzoate?
The InChIKey is UMMMJIJUFMUSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFNO4S/c15-10-3-1-2-9(6-10)8-21-14(18)12-7-11(22(17,19)20)4-5-13(12)16/h1-7H,8H2,(H2,17,19,20).
What are the key properties of (3-bromophenyl)methyl 2-fluoro-5-sulfamoylbenzoate?
(3-bromophenyl)methyl 2-fluoro-5-sulfamoylbenzoate has a molecular weight of 388.21 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)methyl 2-fluoro-5-sulfamoylbenzoate is sourced from PubChem (CID 17495492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).