3-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride

C11H12BrClFNO5S — CID 103484184

IUPAC3-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride
SMILESCC(C)(COc1cc(F)c(Br)cc1[N+](=O)[O-])CS(=O)(=O)Cl
InChIInChI=1S/C11H12BrClFNO5S/c1-11(2,6-21(13,18)19)5-20-10-4-8(14)7(12)3-9(10)15(16)17/h3-4H,5-6H2,1-2H3
InChIKeyFVUONMWYXYEAFZ-UHFFFAOYSA-N
MW404.64 g/mol
LogP3.47
Rot. Bonds6

About 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride

3-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride (PubChem CID 103484184) has the molecular formula C11H12BrClFNO5S and a molecular weight of 404.64 g/mol. Its IUPAC name is 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride.

Molecular Properties

Compound Name3-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride
PubChem CID103484184
Molecular FormulaC11H12BrClFNO5S
Molecular Weight404.64 g/mol
Exact Mass402.93
IUPAC Name3-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride
SMILESCC(C)(COc1cc(F)c(Br)cc1[N+](=O)[O-])CS(=O)(=O)Cl
InChIInChI=1S/C11H12BrClFNO5S/c1-11(2,6-21(13,18)19)5-20-10-4-8(14)7(12)3-9(10)15(16)17/h3-4H,5-6H2,1-2H3
InChIKeyFVUONMWYXYEAFZ-UHFFFAOYSA-N
XLogP3.47
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.64
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-fluoro-5-methyl-4-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride
CID 114418194
3-(2,5-dimethyl-4-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride
CID 64999520
2-[2-(4-bromo-5-fluoro-2-nitrophenoxy)ethoxy]ethanesulfonyl chloride
CID 103484203
1-bromo-2-fluoro-4-(fluoromethoxy)-5-nitrobenzene
CID 118852889
3-(3-bromo-4-fluorophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride
CID 83233942
1-(4-bromo-5-fluoro-2-nitrophenoxy)butan-2-one
CID 103483442
2-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]-3,3-dimethylbutane-1-thiol
CID 103484405
2-(4-bromo-5-fluoro-2-nitrophenoxy)ethanol
CID 103483928
1-bromo-2-fluoro-5-nitro-4-tetradecoxybenzene
CID 175497603
2-(4-bromo-5-fluoro-2-nitrophenoxy)-N-methylethanamine
CID 66110128
2-(4-bromo-5-fluoro-2-nitrophenoxy)ethanimidamide
CID 103483313
2-[2-(4-bromo-5-fluoro-2-nitrophenoxy)ethoxy]ethanesulfonamide
CID 103484224

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride?
The IUPAC name of 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride (CID 103484184) is 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride.
What is the SMILES notation for 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride?
The canonical SMILES for 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride is CC(C)(COc1cc(F)c(Br)cc1[N+](=O)[O-])CS(=O)(=O)Cl.
What is the InChIKey of 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride?
The InChIKey is FVUONMWYXYEAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClFNO5S/c1-11(2,6-21(13,18)19)5-20-10-4-8(14)7(12)3-9(10)15(16)17/h3-4H,5-6H2,1-2H3.
What are the key properties of 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride?
3-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride has a molecular weight of 404.64 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride is sourced from PubChem (CID 103484184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).