(2-bromo-5-isocyanatophenyl)-pentafluoro-λ6-sulfane

C7H3BrF5NOS — CID 86701291

IUPAC(2-bromo-5-isocyanatophenyl)-pentafluoro-λ6-sulfane
SMILESO=C=Nc1ccc(Br)c(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C7H3BrF5NOS/c8-6-2-1-5(14-4-15)3-7(6)16(9,10,11,12)13/h1-3H
InChIKeyZJMCRCJJXVWGDF-UHFFFAOYSA-N
MW324.07 g/mol
LogP5.07
Rot. Bonds2

About (2-bromo-5-isocyanatophenyl)-pentafluoro-λ6-sulfane

(2-bromo-5-isocyanatophenyl)-pentafluoro-λ6-sulfane (PubChem CID 86701291) has the molecular formula C7H3BrF5NOS and a molecular weight of 324.07 g/mol. Its IUPAC name is (2-bromo-5-isocyanatophenyl)-pentafluoro-λ6-sulfane.

Molecular Properties

Compound Name(2-bromo-5-isocyanatophenyl)-pentafluoro-λ6-sulfane
PubChem CID86701291
Molecular FormulaC7H3BrF5NOS
Molecular Weight324.07 g/mol
Exact Mass322.90
IUPAC Name(2-bromo-5-isocyanatophenyl)-pentafluoro-λ6-sulfane
SMILESO=C=Nc1ccc(Br)c(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C7H3BrF5NOS/c8-6-2-1-5(14-4-15)3-7(6)16(9,10,11,12)13/h1-3H
InChIKeyZJMCRCJJXVWGDF-UHFFFAOYSA-N
XLogP5.07
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.07
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

4-Bromo-3-(pentafluoro-lambda6-sulfanyl)aniline
CID 86701290
4-Bromo-3-fluoro-5-(pentafluoro-lambda6-sulfanyl)aniline
CID 90070803
(2-Bromo-5-isothiocyanatophenyl)-pentafluoro-lambda6-sulfane
CID 118477489
(2-Bromo-3-fluoro-5-thionitrosophenyl)-pentafluoro-lambda6-sulfane
CID 118478890
N-[4-bromo-3-(pentafluoro-lambda6-sulfanyl)phenyl]-1-sulfanylformonitrilium
CID 123571350
Pentafluoro-(3-isocyanatophenyl)-lambda6-sulfane
CID 141524056

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-isocyanatophenyl)-pentafluoro-λ6-sulfane?
The IUPAC name of (2-bromo-5-isocyanatophenyl)-pentafluoro-λ6-sulfane (CID 86701291) is (2-bromo-5-isocyanatophenyl)-pentafluoro-λ6-sulfane.
What is the SMILES notation for (2-bromo-5-isocyanatophenyl)-pentafluoro-λ6-sulfane?
The canonical SMILES for (2-bromo-5-isocyanatophenyl)-pentafluoro-λ6-sulfane is O=C=Nc1ccc(Br)c(S(F)(F)(F)(F)F)c1.
What is the InChIKey of (2-bromo-5-isocyanatophenyl)-pentafluoro-λ6-sulfane?
The InChIKey is ZJMCRCJJXVWGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrF5NOS/c8-6-2-1-5(14-4-15)3-7(6)16(9,10,11,12)13/h1-3H.
What are the key properties of (2-bromo-5-isocyanatophenyl)-pentafluoro-λ6-sulfane?
(2-bromo-5-isocyanatophenyl)-pentafluoro-λ6-sulfane has a molecular weight of 324.07 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-isocyanatophenyl)-pentafluoro-λ6-sulfane is sourced from PubChem (CID 86701291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).