2-[2-(4-bromo-5-fluoro-2-nitrophenoxy)ethoxy]ethanesulfonyl chloride

C10H10BrClFNO6S — CID 103484203

IUPAC2-[2-(4-bromo-5-fluoro-2-nitrophenoxy)ethoxy]ethanesulfonyl chloride
SMILESO=[N+]([O-])c1cc(Br)c(F)cc1OCCOCCS(=O)(=O)Cl
InChIInChI=1S/C10H10BrClFNO6S/c11-7-5-9(14(15)16)10(6-8(7)13)20-2-1-19-3-4-21(12,17)18/h5-6H,1-4H2
InChIKeyKYISITGPYQHQEM-UHFFFAOYSA-N
MW406.61 g/mol
LogP2.46
Rot. Bonds8

About 2-[2-(4-bromo-5-fluoro-2-nitrophenoxy)ethoxy]ethanesulfonyl chloride

2-[2-(4-bromo-5-fluoro-2-nitrophenoxy)ethoxy]ethanesulfonyl chloride (PubChem CID 103484203) has the molecular formula C10H10BrClFNO6S and a molecular weight of 406.61 g/mol. Its IUPAC name is 2-[2-(4-bromo-5-fluoro-2-nitrophenoxy)ethoxy]ethanesulfonyl chloride.

Molecular Properties

Compound Name2-[2-(4-bromo-5-fluoro-2-nitrophenoxy)ethoxy]ethanesulfonyl chloride
PubChem CID103484203
Molecular FormulaC10H10BrClFNO6S
Molecular Weight406.61 g/mol
Exact Mass404.91
IUPAC Name2-[2-(4-bromo-5-fluoro-2-nitrophenoxy)ethoxy]ethanesulfonyl chloride
SMILESO=[N+]([O-])c1cc(Br)c(F)cc1OCCOCCS(=O)(=O)Cl
InChIInChI=1S/C10H10BrClFNO6S/c11-7-5-9(14(15)16)10(6-8(7)13)20-2-1-19-3-4-21(12,17)18/h5-6H,1-4H2
InChIKeyKYISITGPYQHQEM-UHFFFAOYSA-N
XLogP2.46
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.61
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

2-[2-(4-bromo-5-fluoro-2-nitrophenoxy)ethoxy]ethanesulfonamide
CID 103484224
2-(4-bromo-5-fluoro-2-nitrophenoxy)ethanol
CID 103483928
3-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride
CID 103484184
1-bromo-2-fluoro-4-(fluoromethoxy)-5-nitrobenzene
CID 118852889
1-bromo-2-fluoro-5-nitro-4-tetradecoxybenzene
CID 175497603
2-(4-bromo-5-fluoro-2-nitrophenoxy)-N-methylethanamine
CID 66110128
2-(4,5-dichloro-2-nitrophenoxy)ethanesulfonyl chloride
CID 107501717
4-(2-ethoxyethoxy)-2-fluoro-5-nitrobenzenesulfonyl chloride
CID 43457148
2-fluoro-4-(2-fluoroethoxy)-5-nitrobenzenesulfonamide
CID 80695092
3-(4-bromo-5-fluoro-2-nitrophenoxy)-N-ethylpropan-1-amine
CID 103483520
6-(4-bromo-5-fluoro-2-nitrophenoxy)hexan-3-one
CID 106802191
1-bromo-2-fluoro-5-(fluoromethoxy)-4-nitrobenzene
CID 118807797

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromo-5-fluoro-2-nitrophenoxy)ethoxy]ethanesulfonyl chloride?
The IUPAC name of 2-[2-(4-bromo-5-fluoro-2-nitrophenoxy)ethoxy]ethanesulfonyl chloride (CID 103484203) is 2-[2-(4-bromo-5-fluoro-2-nitrophenoxy)ethoxy]ethanesulfonyl chloride.
What is the SMILES notation for 2-[2-(4-bromo-5-fluoro-2-nitrophenoxy)ethoxy]ethanesulfonyl chloride?
The canonical SMILES for 2-[2-(4-bromo-5-fluoro-2-nitrophenoxy)ethoxy]ethanesulfonyl chloride is O=[N+]([O-])c1cc(Br)c(F)cc1OCCOCCS(=O)(=O)Cl.
What is the InChIKey of 2-[2-(4-bromo-5-fluoro-2-nitrophenoxy)ethoxy]ethanesulfonyl chloride?
The InChIKey is KYISITGPYQHQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClFNO6S/c11-7-5-9(14(15)16)10(6-8(7)13)20-2-1-19-3-4-21(12,17)18/h5-6H,1-4H2.
What are the key properties of 2-[2-(4-bromo-5-fluoro-2-nitrophenoxy)ethoxy]ethanesulfonyl chloride?
2-[2-(4-bromo-5-fluoro-2-nitrophenoxy)ethoxy]ethanesulfonyl chloride has a molecular weight of 406.61 g/mol, XLogP of 2.46, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromo-5-fluoro-2-nitrophenoxy)ethoxy]ethanesulfonyl chloride is sourced from PubChem (CID 103484203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).