[2-(bromomethyl)-4-chlorophenyl]-pentafluoro-λ6-sulfane

C7H5BrClF5S — CID 66523569

IUPAC[2-(bromomethyl)-4-chlorophenyl]-pentafluoro-λ6-sulfane
SMILESFS(F)(F)(F)(F)c1ccc(Cl)cc1CBr
InChIInChI=1S/C7H5BrClF5S/c8-4-5-3-6(9)1-2-7(5)15(10,11,12,13)14/h1-3H,4H2
InChIKeyYEXCUZIIXMGGFB-UHFFFAOYSA-N
MW331.53 g/mol
LogP5.89
Rot. Bonds2

About [2-(bromomethyl)-4-chlorophenyl]-pentafluoro-λ6-sulfane

[2-(bromomethyl)-4-chlorophenyl]-pentafluoro-λ6-sulfane (PubChem CID 66523569) has the molecular formula C7H5BrClF5S and a molecular weight of 331.53 g/mol. Its IUPAC name is [2-(bromomethyl)-4-chlorophenyl]-pentafluoro-λ6-sulfane.

Molecular Properties

Compound Name[2-(bromomethyl)-4-chlorophenyl]-pentafluoro-λ6-sulfane
PubChem CID66523569
Molecular FormulaC7H5BrClF5S
Molecular Weight331.53 g/mol
Exact Mass329.89
IUPAC Name[2-(bromomethyl)-4-chlorophenyl]-pentafluoro-λ6-sulfane
SMILESFS(F)(F)(F)(F)c1ccc(Cl)cc1CBr
InChIInChI=1S/C7H5BrClF5S/c8-4-5-3-6(9)1-2-7(5)15(10,11,12,13)14/h1-3H,4H2
InChIKeyYEXCUZIIXMGGFB-UHFFFAOYSA-N
XLogP5.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.53
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)-4-chlorophenyl]-pentafluoro-λ6-sulfane?
The IUPAC name of [2-(bromomethyl)-4-chlorophenyl]-pentafluoro-λ6-sulfane (CID 66523569) is [2-(bromomethyl)-4-chlorophenyl]-pentafluoro-λ6-sulfane.
What is the SMILES notation for [2-(bromomethyl)-4-chlorophenyl]-pentafluoro-λ6-sulfane?
The canonical SMILES for [2-(bromomethyl)-4-chlorophenyl]-pentafluoro-λ6-sulfane is FS(F)(F)(F)(F)c1ccc(Cl)cc1CBr.
What is the InChIKey of [2-(bromomethyl)-4-chlorophenyl]-pentafluoro-λ6-sulfane?
The InChIKey is YEXCUZIIXMGGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrClF5S/c8-4-5-3-6(9)1-2-7(5)15(10,11,12,13)14/h1-3H,4H2.
What are the key properties of [2-(bromomethyl)-4-chlorophenyl]-pentafluoro-λ6-sulfane?
[2-(bromomethyl)-4-chlorophenyl]-pentafluoro-λ6-sulfane has a molecular weight of 331.53 g/mol, XLogP of 5.89, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)-4-chlorophenyl]-pentafluoro-λ6-sulfane is sourced from PubChem (CID 66523569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).