butyl 4-bromo-3-chloro-5-sulfamoylbenzoate

C11H13BrClNO4S — CID 81295306

IUPACbutyl 4-bromo-3-chloro-5-sulfamoylbenzoate
SMILESCCCCOC(=O)c1cc(Cl)c(Br)c(S(N)(=O)=O)c1
InChIInChI=1S/C11H13BrClNO4S/c1-2-3-4-18-11(15)7-5-8(13)10(12)9(6-7)19(14,16)17/h5-6H,2-4H2,1H3,(H2,14,16,17)
InChIKeyZBPZSWVRSMOQLI-UHFFFAOYSA-N
MW370.65 g/mol
LogP2.71
Rot. Bonds5

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

butyl 4-bromo-3-chloro-5-sulfamoylbenzoate (PubChem CID 81295306) has the molecular formula C11H13BrClNO4S and a molecular weight of 370.65 g/mol. Its IUPAC name is butyl 4-bromo-3-chloro-5-sulfamoylbenzoate.

Molecular Properties

Compound Namebutyl 4-bromo-3-chloro-5-sulfamoylbenzoate
PubChem CID81295306
Molecular FormulaC11H13BrClNO4S
Molecular Weight370.65 g/mol
Exact Mass368.94
IUPAC Namebutyl 4-bromo-3-chloro-5-sulfamoylbenzoate
SMILESCCCCOC(=O)c1cc(Cl)c(Br)c(S(N)(=O)=O)c1
InChIInChI=1S/C11H13BrClNO4S/c1-2-3-4-18-11(15)7-5-8(13)10(12)9(6-7)19(14,16)17/h5-6H,2-4H2,1H3,(H2,14,16,17)
InChIKeyZBPZSWVRSMOQLI-UHFFFAOYSA-N
XLogP2.71
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.65
LogP ≤ 52.71
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-chloro-5-sulfamoylbenzoate
CID 81295205
butyl 3,4-dichloro-5-sulfamoylbenzoate
CID 65382224
pentyl 3,4-dichloro-5-sulfamoylbenzoate
CID 65382710
hexyl 4-bromo-3-sulfamoylbenzoate
CID 60769028
cyclopentylmethyl 4-bromo-3-chloro-5-sulfamoylbenzoate
CID 81292391
3-methoxypropyl 4-bromo-3-fluoro-5-sulfamoylbenzoate
CID 65382042
butyl 4-methoxy-3-sulfamoylbenzoate
CID 60724472
butyl 3-amino-4,5-dichlorobenzoate
CID 56828506
4-bromo-3-chloro-N,N-dimethyl-5-sulfamoylbenzamide
CID 81291381
3,3-dimethylbutyl 3,4-dichloro-5-sulfamoylbenzoate
CID 66226465
4-bromo-3-chloro-N-pentan-3-yl-5-sulfamoylbenzamide
CID 81291212
propyl 4-bromo-3-sulfamoylbenzoate
CID 60768976

Frequently Asked Questions

What is the IUPAC name of butyl 4-bromo-3-chloro-5-sulfamoylbenzoate?
The IUPAC name of butyl 4-bromo-3-chloro-5-sulfamoylbenzoate (CID 81295306) is butyl 4-bromo-3-chloro-5-sulfamoylbenzoate.
What is the SMILES notation for butyl 4-bromo-3-chloro-5-sulfamoylbenzoate?
The canonical SMILES for butyl 4-bromo-3-chloro-5-sulfamoylbenzoate is CCCCOC(=O)c1cc(Cl)c(Br)c(S(N)(=O)=O)c1.
What is the InChIKey of butyl 4-bromo-3-chloro-5-sulfamoylbenzoate?
The InChIKey is ZBPZSWVRSMOQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClNO4S/c1-2-3-4-18-11(15)7-5-8(13)10(12)9(6-7)19(14,16)17/h5-6H,2-4H2,1H3,(H2,14,16,17).
What are the key properties of butyl 4-bromo-3-chloro-5-sulfamoylbenzoate?
butyl 4-bromo-3-chloro-5-sulfamoylbenzoate has a molecular weight of 370.65 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-bromo-3-chloro-5-sulfamoylbenzoate is sourced from PubChem (CID 81295306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).