[3-bromo-5-(bromomethyl)phenyl]-pentafluoro-λ6-sulfane

C7H5Br2F5S — CID 66523602

IUPAC[3-bromo-5-(bromomethyl)phenyl]-pentafluoro-λ6-sulfane
SMILESFS(F)(F)(F)(F)c1cc(Br)cc(CBr)c1
InChIInChI=1S/C7H5Br2F5S/c8-4-5-1-6(9)3-7(2-5)15(10,11,12,13)14/h1-3H,4H2
InChIKeyPSRNYAZILJJJGP-UHFFFAOYSA-N
MW375.98 g/mol
LogP6.00
Rot. Bonds2

About [3-bromo-5-(bromomethyl)phenyl]-pentafluoro-λ6-sulfane

[3-bromo-5-(bromomethyl)phenyl]-pentafluoro-λ6-sulfane (PubChem CID 66523602) has the molecular formula C7H5Br2F5S and a molecular weight of 375.98 g/mol. Its IUPAC name is [3-bromo-5-(bromomethyl)phenyl]-pentafluoro-λ6-sulfane.

Molecular Properties

Compound Name[3-bromo-5-(bromomethyl)phenyl]-pentafluoro-λ6-sulfane
PubChem CID66523602
Molecular FormulaC7H5Br2F5S
Molecular Weight375.98 g/mol
Exact Mass373.84
IUPAC Name[3-bromo-5-(bromomethyl)phenyl]-pentafluoro-λ6-sulfane
SMILESFS(F)(F)(F)(F)c1cc(Br)cc(CBr)c1
InChIInChI=1S/C7H5Br2F5S/c8-4-5-1-6(9)3-7(2-5)15(10,11,12,13)14/h1-3H,4H2
InChIKeyPSRNYAZILJJJGP-UHFFFAOYSA-N
XLogP6.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.98
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[3-bromo-5-(bromomethyl)phenyl]propan-2-amine
CID 143485456
3-[3-bromo-5-(bromomethyl)phenyl]propanal
CID 131596322
1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;hydrobromide
CID 162568084
1,3-bis(bromomethyl)-5-(4-bromophenyl)benzene
CID 24751418
3-bromo-5-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylbenzoic acid
CID 153207854
1-bromo-3-(bromomethyl)-5-(2-chlorophenyl)benzene
CID 67396310
(3,5-dibromophenyl)methanol;ethane
CID 144557111
4-bromo-2-chloro-6-[[3-methylsulfonyl-5-(pentafluoro-λ6-sulfanyl)phenyl]methylsulfonyl]phenol
CID 167610915
1-bromo-3-[(2-bromocyclohexyl)methyl]-5-fluorobenzene
CID 79709732
2-(3-bromo-5-fluorophenoxy)-5-(bromomethyl)-1,3-difluorobenzene
CID 107088900
2-[3-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]acetic acid
CID 66523545
1-bromo-4-(bromomethyl)benzene;hydrofluoride
CID 175432482

Frequently Asked Questions

What is the IUPAC name of [3-bromo-5-(bromomethyl)phenyl]-pentafluoro-λ6-sulfane?
The IUPAC name of [3-bromo-5-(bromomethyl)phenyl]-pentafluoro-λ6-sulfane (CID 66523602) is [3-bromo-5-(bromomethyl)phenyl]-pentafluoro-λ6-sulfane.
What is the SMILES notation for [3-bromo-5-(bromomethyl)phenyl]-pentafluoro-λ6-sulfane?
The canonical SMILES for [3-bromo-5-(bromomethyl)phenyl]-pentafluoro-λ6-sulfane is FS(F)(F)(F)(F)c1cc(Br)cc(CBr)c1.
What is the InChIKey of [3-bromo-5-(bromomethyl)phenyl]-pentafluoro-λ6-sulfane?
The InChIKey is PSRNYAZILJJJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Br2F5S/c8-4-5-1-6(9)3-7(2-5)15(10,11,12,13)14/h1-3H,4H2.
What are the key properties of [3-bromo-5-(bromomethyl)phenyl]-pentafluoro-λ6-sulfane?
[3-bromo-5-(bromomethyl)phenyl]-pentafluoro-λ6-sulfane has a molecular weight of 375.98 g/mol, XLogP of 6.00, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-5-(bromomethyl)phenyl]-pentafluoro-λ6-sulfane is sourced from PubChem (CID 66523602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).