3-bromo-3,3-difluoropropane-1-sulfonyl chloride

C3H4BrClF2O2S — CID 154577329

IUPAC3-bromo-3,3-difluoropropane-1-sulfonyl chloride
SMILESO=S(=O)(Cl)CCC(F)(F)Br
InChIInChI=1S/C3H4BrClF2O2S/c4-3(6,7)1-2-10(5,8)9/h1-2H2
InChIKeyLLGYIASJZQFUPA-UHFFFAOYSA-N
MW257.48 g/mol
LogP1.93
Rot. Bonds3

About 3-bromo-3,3-difluoropropane-1-sulfonyl chloride

3-bromo-3,3-difluoropropane-1-sulfonyl chloride (PubChem CID 154577329) has the molecular formula C3H4BrClF2O2S and a molecular weight of 257.48 g/mol. Its IUPAC name is 3-bromo-3,3-difluoropropane-1-sulfonyl chloride.

Molecular Properties

Compound Name3-bromo-3,3-difluoropropane-1-sulfonyl chloride
PubChem CID154577329
Molecular FormulaC3H4BrClF2O2S
Molecular Weight257.48 g/mol
Exact Mass255.88
IUPAC Name3-bromo-3,3-difluoropropane-1-sulfonyl chloride
SMILESO=S(=O)(Cl)CCC(F)(F)Br
InChIInChI=1S/C3H4BrClF2O2S/c4-3(6,7)1-2-10(5,8)9/h1-2H2
InChIKeyLLGYIASJZQFUPA-UHFFFAOYSA-N
XLogP1.93
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.48
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-bromo-3,3-difluoropropane-1-sulfonyl chloride?
The IUPAC name of 3-bromo-3,3-difluoropropane-1-sulfonyl chloride (CID 154577329) is 3-bromo-3,3-difluoropropane-1-sulfonyl chloride.
What is the SMILES notation for 3-bromo-3,3-difluoropropane-1-sulfonyl chloride?
The canonical SMILES for 3-bromo-3,3-difluoropropane-1-sulfonyl chloride is O=S(=O)(Cl)CCC(F)(F)Br.
What is the InChIKey of 3-bromo-3,3-difluoropropane-1-sulfonyl chloride?
The InChIKey is LLGYIASJZQFUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4BrClF2O2S/c4-3(6,7)1-2-10(5,8)9/h1-2H2.
What are the key properties of 3-bromo-3,3-difluoropropane-1-sulfonyl chloride?
3-bromo-3,3-difluoropropane-1-sulfonyl chloride has a molecular weight of 257.48 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-3,3-difluoropropane-1-sulfonyl chloride is sourced from PubChem (CID 154577329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).