5-(4-bromo-2-nitrophenoxy)pentane-1-sulfonyl chloride

C11H13BrClNO5S — CID 65431695

IUPAC5-(4-bromo-2-nitrophenoxy)pentane-1-sulfonyl chloride
SMILESO=[N+]([O-])c1cc(Br)ccc1OCCCCCS(=O)(=O)Cl
InChIInChI=1S/C11H13BrClNO5S/c12-9-4-5-11(10(8-9)14(15)16)19-6-2-1-3-7-20(13,17)18/h4-5,8H,1-3,6-7H2
InChIKeyUCQXERZKHADIOQ-UHFFFAOYSA-N
MW386.65 g/mol
LogP3.47
Rot. Bonds8

About 5-(4-bromo-2-nitrophenoxy)pentane-1-sulfonyl chloride

5-(4-bromo-2-nitrophenoxy)pentane-1-sulfonyl chloride (PubChem CID 65431695) has the molecular formula C11H13BrClNO5S and a molecular weight of 386.65 g/mol. Its IUPAC name is 5-(4-bromo-2-nitrophenoxy)pentane-1-sulfonyl chloride.

Molecular Properties

Compound Name5-(4-bromo-2-nitrophenoxy)pentane-1-sulfonyl chloride
PubChem CID65431695
Molecular FormulaC11H13BrClNO5S
Molecular Weight386.65 g/mol
Exact Mass384.94
IUPAC Name5-(4-bromo-2-nitrophenoxy)pentane-1-sulfonyl chloride
SMILESO=[N+]([O-])c1cc(Br)ccc1OCCCCCS(=O)(=O)Cl
InChIInChI=1S/C11H13BrClNO5S/c12-9-4-5-11(10(8-9)14(15)16)19-6-2-1-3-7-20(13,17)18/h4-5,8H,1-3,6-7H2
InChIKeyUCQXERZKHADIOQ-UHFFFAOYSA-N
XLogP3.47
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.65
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-(4-bromo-2-nitrophenoxy)pentane-1-sulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4,5-dichloro-2-nitrophenoxy)butane-1-sulfonyl chloride
CID 107501718
4-bromo-2-nitro-1-propoxybenzene
CID 61373992
4-(4-methoxy-3-nitrophenoxy)butane-1-sulfonyl chloride
CID 103202297
4-bromo-1-but-3-enoxy-2-nitrobenzene
CID 61374931
4-bromo-1-(2-methylsulfanylethoxy)-2-nitrobenzene
CID 103907582
4-bromo-1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-nitrobenzene
CID 112695032
3-(4-bromo-2-methyl-6-nitrophenoxy)propane-1-sulfonyl chloride
CID 79842594
2-(4-bromo-2-nitrophenoxy)-N,N-diethylethanamine
CID 61373429
4-(4-bromo-2-nitrophenoxy)butanehydrazide
CID 65430385
2-(4,5-dichloro-2-nitrophenoxy)ethanesulfonyl chloride
CID 107501717
4-[(4-bromo-2-nitrophenoxy)methyl]-2-chloropyridine
CID 65429777
4-bromo-2-nitro-1-phenylmethoxybenzene
CID 11278242

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-2-nitrophenoxy)pentane-1-sulfonyl chloride?
The IUPAC name of 5-(4-bromo-2-nitrophenoxy)pentane-1-sulfonyl chloride (CID 65431695) is 5-(4-bromo-2-nitrophenoxy)pentane-1-sulfonyl chloride.
What is the SMILES notation for 5-(4-bromo-2-nitrophenoxy)pentane-1-sulfonyl chloride?
The canonical SMILES for 5-(4-bromo-2-nitrophenoxy)pentane-1-sulfonyl chloride is O=[N+]([O-])c1cc(Br)ccc1OCCCCCS(=O)(=O)Cl.
What is the InChIKey of 5-(4-bromo-2-nitrophenoxy)pentane-1-sulfonyl chloride?
The InChIKey is UCQXERZKHADIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClNO5S/c12-9-4-5-11(10(8-9)14(15)16)19-6-2-1-3-7-20(13,17)18/h4-5,8H,1-3,6-7H2.
What are the key properties of 5-(4-bromo-2-nitrophenoxy)pentane-1-sulfonyl chloride?
5-(4-bromo-2-nitrophenoxy)pentane-1-sulfonyl chloride has a molecular weight of 386.65 g/mol, XLogP of 3.47, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-2-nitrophenoxy)pentane-1-sulfonyl chloride is sourced from PubChem (CID 65431695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).