2-bromo-4-(difluoromethylsulfonyl)-1-(3-fluoro-5-isocyanophenoxy)benzene

C14H7BrF3NO3S — CID 140735796

IUPAC2-bromo-4-(difluoromethylsulfonyl)-1-(3-fluoro-5-isocyanophenoxy)benzene
SMILES[C-]#[N+]c1cc(F)cc(Oc2ccc(S(=O)(=O)C(F)F)cc2Br)c1
InChIInChI=1S/C14H7BrF3NO3S/c1-19-9-4-8(16)5-10(6-9)22-13-3-2-11(7-12(13)15)23(20,21)14(17)18/h2-7,14H
InChIKeyVORQXOHJQMDJEW-UHFFFAOYSA-N
MW406.18 g/mol
LogP4.93
Rot. Bonds4

About 2-bromo-4-(difluoromethylsulfonyl)-1-(3-fluoro-5-isocyanophenoxy)benzene

2-bromo-4-(difluoromethylsulfonyl)-1-(3-fluoro-5-isocyanophenoxy)benzene (PubChem CID 140735796) has the molecular formula C14H7BrF3NO3S and a molecular weight of 406.18 g/mol. Its IUPAC name is 2-bromo-4-(difluoromethylsulfonyl)-1-(3-fluoro-5-isocyanophenoxy)benzene.

Molecular Properties

Compound Name2-bromo-4-(difluoromethylsulfonyl)-1-(3-fluoro-5-isocyanophenoxy)benzene
PubChem CID140735796
Molecular FormulaC14H7BrF3NO3S
Molecular Weight406.18 g/mol
Exact Mass404.93
IUPAC Name2-bromo-4-(difluoromethylsulfonyl)-1-(3-fluoro-5-isocyanophenoxy)benzene
SMILES[C-]#[N+]c1cc(F)cc(Oc2ccc(S(=O)(=O)C(F)F)cc2Br)c1
InChIInChI=1S/C14H7BrF3NO3S/c1-19-9-4-8(16)5-10(6-9)22-13-3-2-11(7-12(13)15)23(20,21)14(17)18/h2-7,14H
InChIKeyVORQXOHJQMDJEW-UHFFFAOYSA-N
XLogP4.93
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.18
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-(3-bromo-5-fluorophenoxy)benzenesulfonyl chloride
CID 81331848
1-azido-2-bromo-4-(difluoromethylsulfonyl)benzene
CID 169326408
2-chloro-7-(difluoromethyl)-2,3,3-trifluoro-6-(3-fluoro-5-isocyanophenoxy)-1H-inden-1-ol
CID 162493420
3-(2-bromo-4-fluorophenoxy)-5-fluorobenzonitrile
CID 102817771
(1R,2S)-7-(difluoromethylsulfonyl)-4-(3,5-difluorophenoxy)-2,3-dihydro-1H-indene-1,2-diol
CID 122506320
1-(2-bromo-4-methylsulfonylphenoxy)-2,4-difluorobenzene
CID 118022172
2-bromo-4-chloro-1-(3-fluoro-5-nitrophenoxy)benzene
CID 80752387
4-amino-3-(2-bromo-4-fluorophenoxy)benzenesulfonamide
CID 82898480
1-bromo-4-(difluoromethylsulfonyl)benzene
CID 19959949
(2-bromo-4-fluorophenyl) sulfamate
CID 130674788
5-(difluoromethylsulfonyl)-2-methoxyaniline
CID 3374971
(7S)-6,6-difluoro-4-(3-fluoro-5-isocyanophenoxy)-7-methyl-1-(trifluoromethyl)-5,7-dihydrocyclopenta[c]pyridine
CID 160684625

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(difluoromethylsulfonyl)-1-(3-fluoro-5-isocyanophenoxy)benzene?
The IUPAC name of 2-bromo-4-(difluoromethylsulfonyl)-1-(3-fluoro-5-isocyanophenoxy)benzene (CID 140735796) is 2-bromo-4-(difluoromethylsulfonyl)-1-(3-fluoro-5-isocyanophenoxy)benzene.
What is the SMILES notation for 2-bromo-4-(difluoromethylsulfonyl)-1-(3-fluoro-5-isocyanophenoxy)benzene?
The canonical SMILES for 2-bromo-4-(difluoromethylsulfonyl)-1-(3-fluoro-5-isocyanophenoxy)benzene is [C-]#[N+]c1cc(F)cc(Oc2ccc(S(=O)(=O)C(F)F)cc2Br)c1.
What is the InChIKey of 2-bromo-4-(difluoromethylsulfonyl)-1-(3-fluoro-5-isocyanophenoxy)benzene?
The InChIKey is VORQXOHJQMDJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrF3NO3S/c1-19-9-4-8(16)5-10(6-9)22-13-3-2-11(7-12(13)15)23(20,21)14(17)18/h2-7,14H.
What are the key properties of 2-bromo-4-(difluoromethylsulfonyl)-1-(3-fluoro-5-isocyanophenoxy)benzene?
2-bromo-4-(difluoromethylsulfonyl)-1-(3-fluoro-5-isocyanophenoxy)benzene has a molecular weight of 406.18 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(difluoromethylsulfonyl)-1-(3-fluoro-5-isocyanophenoxy)benzene is sourced from PubChem (CID 140735796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).