propyl 4-bromo-3-chloro-5-sulfamoylbenzoate

C10H11BrClNO4S — CID 81295205

IUPACpropyl 4-bromo-3-chloro-5-sulfamoylbenzoate
SMILESCCCOC(=O)c1cc(Cl)c(Br)c(S(N)(=O)=O)c1
InChIInChI=1S/C10H11BrClNO4S/c1-2-3-17-10(14)6-4-7(12)9(11)8(5-6)18(13,15)16/h4-5H,2-3H2,1H3,(H2,13,15,16)
InChIKeyBMXSPDWFXDULAW-UHFFFAOYSA-N
MW356.63 g/mol
LogP2.32
Rot. Bonds4

About propyl 4-bromo-3-chloro-5-sulfamoylbenzoate

propyl 4-bromo-3-chloro-5-sulfamoylbenzoate (PubChem CID 81295205) has the molecular formula C10H11BrClNO4S and a molecular weight of 356.63 g/mol. Its IUPAC name is propyl 4-bromo-3-chloro-5-sulfamoylbenzoate.

Molecular Properties

Compound Namepropyl 4-bromo-3-chloro-5-sulfamoylbenzoate
PubChem CID81295205
Molecular FormulaC10H11BrClNO4S
Molecular Weight356.63 g/mol
Exact Mass354.93
IUPAC Namepropyl 4-bromo-3-chloro-5-sulfamoylbenzoate
SMILESCCCOC(=O)c1cc(Cl)c(Br)c(S(N)(=O)=O)c1
InChIInChI=1S/C10H11BrClNO4S/c1-2-3-17-10(14)6-4-7(12)9(11)8(5-6)18(13,15)16/h4-5H,2-3H2,1H3,(H2,13,15,16)
InChIKeyBMXSPDWFXDULAW-UHFFFAOYSA-N
XLogP2.32
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.63
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

butyl 4-bromo-3-chloro-5-sulfamoylbenzoate
CID 81295306
butyl 3,4-dichloro-5-sulfamoylbenzoate
CID 65382224
propyl 4-bromo-3-sulfamoylbenzoate
CID 60768976
pentyl 3,4-dichloro-5-sulfamoylbenzoate
CID 65382710
cyclopentylmethyl 4-bromo-3-chloro-5-sulfamoylbenzoate
CID 81292391
propyl 4-bromo-2-chloro-5-sulfamoylbenzoate
CID 65380802
2-propoxyethyl 3-bromo-4-methyl-5-sulfamoylbenzoate
CID 81480042
4-bromo-3-chloro-N,N-dimethyl-5-sulfamoylbenzamide
CID 81291381
propyl 4-bromo-3-chlorosulfonylbenzoate
CID 65396719
3,3-dimethylbutyl 3,4-dichloro-5-sulfamoylbenzoate
CID 66226465
4-bromo-3-chloro-N-pentan-3-yl-5-sulfamoylbenzamide
CID 81291212
propyl 3,4-dimethoxy-5-sulfamoylbenzoate
CID 65382015

Frequently Asked Questions

What is the IUPAC name of propyl 4-bromo-3-chloro-5-sulfamoylbenzoate?
The IUPAC name of propyl 4-bromo-3-chloro-5-sulfamoylbenzoate (CID 81295205) is propyl 4-bromo-3-chloro-5-sulfamoylbenzoate.
What is the SMILES notation for propyl 4-bromo-3-chloro-5-sulfamoylbenzoate?
The canonical SMILES for propyl 4-bromo-3-chloro-5-sulfamoylbenzoate is CCCOC(=O)c1cc(Cl)c(Br)c(S(N)(=O)=O)c1.
What is the InChIKey of propyl 4-bromo-3-chloro-5-sulfamoylbenzoate?
The InChIKey is BMXSPDWFXDULAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrClNO4S/c1-2-3-17-10(14)6-4-7(12)9(11)8(5-6)18(13,15)16/h4-5H,2-3H2,1H3,(H2,13,15,16).
What are the key properties of propyl 4-bromo-3-chloro-5-sulfamoylbenzoate?
propyl 4-bromo-3-chloro-5-sulfamoylbenzoate has a molecular weight of 356.63 g/mol, XLogP of 2.32, 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-chloro-5-sulfamoylbenzoate is sourced from PubChem (CID 81295205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).