butyl 2-bromo-5-sulfamoylbenzoate

C11H14BrNO4S — CID 60730717

IUPACbutyl 2-bromo-5-sulfamoylbenzoate
SMILESCCCCOC(=O)c1cc(S(N)(=O)=O)ccc1Br
InChIInChI=1S/C11H14BrNO4S/c1-2-3-6-17-11(14)9-7-8(18(13,15)16)4-5-10(9)12/h4-5,7H,2-3,6H2,1H3,(H2,13,15,16)
InChIKeyWUCUHAVNQZJFKO-UHFFFAOYSA-N
MW336.21 g/mol
LogP2.05
Rot. Bonds5

About butyl 2-bromo-5-sulfamoylbenzoate

butyl 2-bromo-5-sulfamoylbenzoate (PubChem CID 60730717) has the molecular formula C11H14BrNO4S and a molecular weight of 336.21 g/mol. Its IUPAC name is butyl 2-bromo-5-sulfamoylbenzoate.

Molecular Properties

Compound Namebutyl 2-bromo-5-sulfamoylbenzoate
PubChem CID60730717
Molecular FormulaC11H14BrNO4S
Molecular Weight336.21 g/mol
Exact Mass334.98
IUPAC Namebutyl 2-bromo-5-sulfamoylbenzoate
SMILESCCCCOC(=O)c1cc(S(N)(=O)=O)ccc1Br
InChIInChI=1S/C11H14BrNO4S/c1-2-3-6-17-11(14)9-7-8(18(13,15)16)4-5-10(9)12/h4-5,7H,2-3,6H2,1H3,(H2,13,15,16)
InChIKeyWUCUHAVNQZJFKO-UHFFFAOYSA-N
XLogP2.05
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.21
LogP ≤ 52.05
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

ethyl 2-bromo-5-sulfamoylbenzoate
CID 43828339
butyl 2-bromo-5-fluorobenzoate
CID 112724264
2-cyclopropylethyl 2-bromo-5-sulfamoylbenzoate
CID 103714125
methyl 2-bromo-5-sulfamoylbenzoate
CID 43828340
butyl 4-sulfamoylbenzoate
CID 23274639
2-cyclobutylethyl 2-bromo-5-sulfamoylbenzoate
CID 106207160
propyl 2-fluoro-5-sulfamoylbenzoate
CID 35544265
butyl 5-chlorosulfonyl-2-methylbenzoate
CID 65397685
bis(2-butoxyethyl) 4-bromobenzene-1,3-dicarboxylate
CID 118856982
2-bromo-N-(2-methoxyethyl)-5-sulfamoylbenzamide
CID 31540706
2-hexoxy-5-sulfamoylbenzoic acid
CID 43322679
hexyl 4-bromo-3-sulfamoylbenzoate
CID 60769028

Frequently Asked Questions

What is the IUPAC name of butyl 2-bromo-5-sulfamoylbenzoate?
The IUPAC name of butyl 2-bromo-5-sulfamoylbenzoate (CID 60730717) is butyl 2-bromo-5-sulfamoylbenzoate.
What is the SMILES notation for butyl 2-bromo-5-sulfamoylbenzoate?
The canonical SMILES for butyl 2-bromo-5-sulfamoylbenzoate is CCCCOC(=O)c1cc(S(N)(=O)=O)ccc1Br.
What is the InChIKey of butyl 2-bromo-5-sulfamoylbenzoate?
The InChIKey is WUCUHAVNQZJFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO4S/c1-2-3-6-17-11(14)9-7-8(18(13,15)16)4-5-10(9)12/h4-5,7H,2-3,6H2,1H3,(H2,13,15,16).
What are the key properties of butyl 2-bromo-5-sulfamoylbenzoate?
butyl 2-bromo-5-sulfamoylbenzoate has a molecular weight of 336.21 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-bromo-5-sulfamoylbenzoate is sourced from PubChem (CID 60730717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).