1-(bromomethylsulfonyl)oct-1-ene

C9H17BrO2S — CID 54374899

IUPAC1-(bromomethylsulfonyl)oct-1-ene
SMILESCCCCCCC=CS(=O)(=O)CBr
InChIInChI=1S/C9H17BrO2S/c1-2-3-4-5-6-7-8-13(11,12)9-10/h7-8H,2-6,9H2,1H3
InChIKeyUVUPHTMZSXDUSN-UHFFFAOYSA-N
MW269.20 g/mol
LogP3.24
Rot. Bonds7

About 1-(bromomethylsulfonyl)oct-1-ene

1-(bromomethylsulfonyl)oct-1-ene (PubChem CID 54374899) has the molecular formula C9H17BrO2S and a molecular weight of 269.20 g/mol. Its IUPAC name is 1-(bromomethylsulfonyl)oct-1-ene.

Molecular Properties

Compound Name1-(bromomethylsulfonyl)oct-1-ene
PubChem CID54374899
Molecular FormulaC9H17BrO2S
Molecular Weight269.20 g/mol
Exact Mass268.01
IUPAC Name1-(bromomethylsulfonyl)oct-1-ene
SMILESCCCCCCC=CS(=O)(=O)CBr
InChIInChI=1S/C9H17BrO2S/c1-2-3-4-5-6-7-8-13(11,12)9-10/h7-8H,2-6,9H2,1H3
InChIKeyUVUPHTMZSXDUSN-UHFFFAOYSA-N
XLogP3.24
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.20
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(bromomethylsulfonyl)oct-1-ene?
The IUPAC name of 1-(bromomethylsulfonyl)oct-1-ene (CID 54374899) is 1-(bromomethylsulfonyl)oct-1-ene.
What is the SMILES notation for 1-(bromomethylsulfonyl)oct-1-ene?
The canonical SMILES for 1-(bromomethylsulfonyl)oct-1-ene is CCCCCCC=CS(=O)(=O)CBr.
What is the InChIKey of 1-(bromomethylsulfonyl)oct-1-ene?
The InChIKey is UVUPHTMZSXDUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrO2S/c1-2-3-4-5-6-7-8-13(11,12)9-10/h7-8H,2-6,9H2,1H3.
What are the key properties of 1-(bromomethylsulfonyl)oct-1-ene?
1-(bromomethylsulfonyl)oct-1-ene has a molecular weight of 269.20 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethylsulfonyl)oct-1-ene is sourced from PubChem (CID 54374899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).