(4-bromo-3-nitrophenyl)-pentafluoro-λ6-sulfane

C6H3BrF5NO2S — CID 54323262

IUPAC(4-bromo-3-nitrophenyl)-pentafluoro-λ6-sulfane
SMILESO=[N+]([O-])c1cc(S(F)(F)(F)(F)F)ccc1Br
InChIInChI=1S/C6H3BrF5NO2S/c7-5-2-1-4(3-6(5)13(14)15)16(8,9,10,11)12/h1-3H
InChIKeySTDAAJIZKLONDV-UHFFFAOYSA-N
MW328.06 g/mol
LogP5.01
Rot. Bonds2

About (4-bromo-3-nitrophenyl)-pentafluoro-λ6-sulfane

(4-bromo-3-nitrophenyl)-pentafluoro-λ6-sulfane (PubChem CID 54323262) has the molecular formula C6H3BrF5NO2S and a molecular weight of 328.06 g/mol. Its IUPAC name is (4-bromo-3-nitrophenyl)-pentafluoro-λ6-sulfane.

Molecular Properties

Compound Name(4-bromo-3-nitrophenyl)-pentafluoro-λ6-sulfane
PubChem CID54323262
Molecular FormulaC6H3BrF5NO2S
Molecular Weight328.06 g/mol
Exact Mass326.90
IUPAC Name(4-bromo-3-nitrophenyl)-pentafluoro-λ6-sulfane
SMILESO=[N+]([O-])c1cc(S(F)(F)(F)(F)F)ccc1Br
InChIInChI=1S/C6H3BrF5NO2S/c7-5-2-1-4(3-6(5)13(14)15)16(8,9,10,11)12/h1-3H
InChIKeySTDAAJIZKLONDV-UHFFFAOYSA-N
XLogP5.01
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.06
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4-bromo-3-nitrophenyl)-pentafluoro-λ6-sulfane 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

3-Nitrophenylsulfur Pentafluoride
CID 2775738
4-Bromo-3-nitrobenzene-1-sulfonyl chloride
CID 21654332
4-Bromo-3-nitrobenzene-1-sulfonamide
CID 71756345
2-Bromo-5-nitrobenzene-1-sulfonyl fluoride
CID 125455005
2-Bromo-5-(pentafluoro-l6-sulfanyl)aniline
CID 91926745
Pentafluoro-(5-nitrocyclohexa-1,3,5-trien-1-yl)-lambda6-sulfane
CID 135042436
4-Bromo-3-nitrobenzenesulfonic acid
CID 221190
2-Nitro-4-bromophenylsulfenyl chloride
CID 15556001
1-Bromo-2-nitro-4-(trifluoromethylsulfonyl)benzene
CID 19384331
1-Bromo-2-nitro-4-(trifluoromethylsulfinyl)benzene
CID 19384336
1-Bromo-4-nitro-2-(trifluoromethylsulfanyl)benzene
CID 23237210
1-(Pentafluorosulfanyl)-3-bromo-5-nitrobenzene
CID 86707683

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-nitrophenyl)-pentafluoro-λ6-sulfane?
The IUPAC name of (4-bromo-3-nitrophenyl)-pentafluoro-λ6-sulfane (CID 54323262) is (4-bromo-3-nitrophenyl)-pentafluoro-λ6-sulfane.
What is the SMILES notation for (4-bromo-3-nitrophenyl)-pentafluoro-λ6-sulfane?
The canonical SMILES for (4-bromo-3-nitrophenyl)-pentafluoro-λ6-sulfane is O=[N+]([O-])c1cc(S(F)(F)(F)(F)F)ccc1Br.
What is the InChIKey of (4-bromo-3-nitrophenyl)-pentafluoro-λ6-sulfane?
The InChIKey is STDAAJIZKLONDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrF5NO2S/c7-5-2-1-4(3-6(5)13(14)15)16(8,9,10,11)12/h1-3H.
What are the key properties of (4-bromo-3-nitrophenyl)-pentafluoro-λ6-sulfane?
(4-bromo-3-nitrophenyl)-pentafluoro-λ6-sulfane has a molecular weight of 328.06 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-nitrophenyl)-pentafluoro-λ6-sulfane is sourced from PubChem (CID 54323262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).