hexyl 4-bromo-3-sulfamoylbenzoate

C13H18BrNO4S — CID 60769028

IUPAChexyl 4-bromo-3-sulfamoylbenzoate
SMILESCCCCCCOC(=O)c1ccc(Br)c(S(N)(=O)=O)c1
InChIInChI=1S/C13H18BrNO4S/c1-2-3-4-5-8-19-13(16)10-6-7-11(14)12(9-10)20(15,17)18/h6-7,9H,2-5,8H2,1H3,(H2,15,17,18)
InChIKeyAORKAMKGONOKET-UHFFFAOYSA-N
MW364.26 g/mol
LogP2.83
Rot. Bonds7

About hexyl 4-bromo-3-sulfamoylbenzoate

hexyl 4-bromo-3-sulfamoylbenzoate (PubChem CID 60769028) has the molecular formula C13H18BrNO4S and a molecular weight of 364.26 g/mol. Its IUPAC name is hexyl 4-bromo-3-sulfamoylbenzoate.

Molecular Properties

Compound Namehexyl 4-bromo-3-sulfamoylbenzoate
PubChem CID60769028
Molecular FormulaC13H18BrNO4S
Molecular Weight364.26 g/mol
Exact Mass363.01
IUPAC Namehexyl 4-bromo-3-sulfamoylbenzoate
SMILESCCCCCCOC(=O)c1ccc(Br)c(S(N)(=O)=O)c1
InChIInChI=1S/C13H18BrNO4S/c1-2-3-4-5-8-19-13(16)10-6-7-11(14)12(9-10)20(15,17)18/h6-7,9H,2-5,8H2,1H3,(H2,15,17,18)
InChIKeyAORKAMKGONOKET-UHFFFAOYSA-N
XLogP2.83
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.26
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

propyl 4-bromo-3-sulfamoylbenzoate
CID 60768976
pentadecyl 4-hydroxy-3-(2-hydroxy-5-pentadecoxycarbonylphenyl)sulfonylbenzoate
CID 22160920
butyl 4-methoxy-3-sulfamoylbenzoate
CID 60724472
didecyl 1-methylpyridin-1-ium-3,5-dicarboxylate
CID 13473433
propyl 4-bromo-3-chlorosulfonylbenzoate
CID 65396719
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
decyl 3,4-dihydroxybenzoate
CID 10063047
dodecyl 3-sulfamoylbenzoate
CID 57216303
pentyl 3,4-dichloro-5-sulfamoylbenzoate
CID 65382710
octadecyl 4-bromobenzoate
CID 543643
CID 87698149
CID 87698149

Frequently Asked Questions

What is the IUPAC name of hexyl 4-bromo-3-sulfamoylbenzoate?
The IUPAC name of hexyl 4-bromo-3-sulfamoylbenzoate (CID 60769028) is hexyl 4-bromo-3-sulfamoylbenzoate.
What is the SMILES notation for hexyl 4-bromo-3-sulfamoylbenzoate?
The canonical SMILES for hexyl 4-bromo-3-sulfamoylbenzoate is CCCCCCOC(=O)c1ccc(Br)c(S(N)(=O)=O)c1.
What is the InChIKey of hexyl 4-bromo-3-sulfamoylbenzoate?
The InChIKey is AORKAMKGONOKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4S/c1-2-3-4-5-8-19-13(16)10-6-7-11(14)12(9-10)20(15,17)18/h6-7,9H,2-5,8H2,1H3,(H2,15,17,18).
What are the key properties of hexyl 4-bromo-3-sulfamoylbenzoate?
hexyl 4-bromo-3-sulfamoylbenzoate has a molecular weight of 364.26 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-bromo-3-sulfamoylbenzoate is sourced from PubChem (CID 60769028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).