propyl 4-bromo-3-sulfamoylbenzoate

C10H12BrNO4S — CID 60768976

IUPACpropyl 4-bromo-3-sulfamoylbenzoate
SMILESCCCOC(=O)c1ccc(Br)c(S(N)(=O)=O)c1
InChIInChI=1S/C10H12BrNO4S/c1-2-5-16-10(13)7-3-4-8(11)9(6-7)17(12,14)15/h3-4,6H,2,5H2,1H3,(H2,12,14,15)
InChIKeyMLAYNIQMMONNAK-UHFFFAOYSA-N
MW322.18 g/mol
LogP1.66
Rot. Bonds4

About propyl 4-bromo-3-sulfamoylbenzoate

propyl 4-bromo-3-sulfamoylbenzoate (PubChem CID 60768976) has the molecular formula C10H12BrNO4S and a molecular weight of 322.18 g/mol. Its IUPAC name is propyl 4-bromo-3-sulfamoylbenzoate.

Molecular Properties

Compound Namepropyl 4-bromo-3-sulfamoylbenzoate
PubChem CID60768976
Molecular FormulaC10H12BrNO4S
Molecular Weight322.18 g/mol
Exact Mass320.97
IUPAC Namepropyl 4-bromo-3-sulfamoylbenzoate
SMILESCCCOC(=O)c1ccc(Br)c(S(N)(=O)=O)c1
InChIInChI=1S/C10H12BrNO4S/c1-2-5-16-10(13)7-3-4-8(11)9(6-7)17(12,14)15/h3-4,6H,2,5H2,1H3,(H2,12,14,15)
InChIKeyMLAYNIQMMONNAK-UHFFFAOYSA-N
XLogP1.66
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.18
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

hexyl 4-bromo-3-sulfamoylbenzoate
CID 60769028
propyl 4-bromo-3-chlorosulfonylbenzoate
CID 65396719
propyl 4-bromo-3-chloro-5-sulfamoylbenzoate
CID 81295205
3,3-dimethylbutyl 4-bromo-3-chlorosulfonylbenzoate
CID 66225554
2-propoxyethyl 3-bromo-4-methyl-5-sulfamoylbenzoate
CID 81480042
butyl 4-methoxy-3-sulfamoylbenzoate
CID 60724472
propyl 4-bromo-2-fluoro-5-sulfamoylbenzoate
CID 65379597
sodium;2,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride
CID 173139332
propyl 4-bromo-2-chloro-5-sulfamoylbenzoate
CID 65380802
propyl 3-bromobenzoate;sulfuryl dichloride
CID 174381854
bis(2-butoxyethyl) 4-bromobenzene-1,3-dicarboxylate
CID 118856982
propyl 3,4-dimethoxy-5-sulfamoylbenzoate
CID 65382015

Frequently Asked Questions

What is the IUPAC name of propyl 4-bromo-3-sulfamoylbenzoate?
The IUPAC name of propyl 4-bromo-3-sulfamoylbenzoate (CID 60768976) is propyl 4-bromo-3-sulfamoylbenzoate.
What is the SMILES notation for propyl 4-bromo-3-sulfamoylbenzoate?
The canonical SMILES for propyl 4-bromo-3-sulfamoylbenzoate is CCCOC(=O)c1ccc(Br)c(S(N)(=O)=O)c1.
What is the InChIKey of propyl 4-bromo-3-sulfamoylbenzoate?
The InChIKey is MLAYNIQMMONNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO4S/c1-2-5-16-10(13)7-3-4-8(11)9(6-7)17(12,14)15/h3-4,6H,2,5H2,1H3,(H2,12,14,15).
What are the key properties of propyl 4-bromo-3-sulfamoylbenzoate?
propyl 4-bromo-3-sulfamoylbenzoate has a molecular weight of 322.18 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-bromo-3-sulfamoylbenzoate is sourced from PubChem (CID 60768976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).