6-bromo-5-methylsulfonylhept-1-ene

C8H15BrO2S — CID 11276859

IUPAC6-bromo-5-methylsulfonylhept-1-ene
SMILESC=CCCC(C(C)Br)S(C)(=O)=O
InChIInChI=1S/C8H15BrO2S/c1-4-5-6-8(7(2)9)12(3,10)11/h4,7-8H,1,5-6H2,2-3H3
InChIKeyQGEJZTOVHNRMNL-UHFFFAOYSA-N
MW255.18 g/mol
LogP2.15
Rot. Bonds5

About 6-bromo-5-methylsulfonylhept-1-ene

6-bromo-5-methylsulfonylhept-1-ene (PubChem CID 11276859) has the molecular formula C8H15BrO2S and a molecular weight of 255.18 g/mol. Its IUPAC name is 6-bromo-5-methylsulfonylhept-1-ene.

Molecular Properties

Compound Name6-bromo-5-methylsulfonylhept-1-ene
PubChem CID11276859
Molecular FormulaC8H15BrO2S
Molecular Weight255.18 g/mol
Exact Mass254.00
IUPAC Name6-bromo-5-methylsulfonylhept-1-ene
SMILESC=CCCC(C(C)Br)S(C)(=O)=O
InChIInChI=1S/C8H15BrO2S/c1-4-5-6-8(7(2)9)12(3,10)11/h4,7-8H,1,5-6H2,2-3H3
InChIKeyQGEJZTOVHNRMNL-UHFFFAOYSA-N
XLogP2.15
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.18
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-methylsulfonylhept-1-ene?
The IUPAC name of 6-bromo-5-methylsulfonylhept-1-ene (CID 11276859) is 6-bromo-5-methylsulfonylhept-1-ene.
What is the SMILES notation for 6-bromo-5-methylsulfonylhept-1-ene?
The canonical SMILES for 6-bromo-5-methylsulfonylhept-1-ene is C=CCCC(C(C)Br)S(C)(=O)=O.
What is the InChIKey of 6-bromo-5-methylsulfonylhept-1-ene?
The InChIKey is QGEJZTOVHNRMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BrO2S/c1-4-5-6-8(7(2)9)12(3,10)11/h4,7-8H,1,5-6H2,2-3H3.
What are the key properties of 6-bromo-5-methylsulfonylhept-1-ene?
6-bromo-5-methylsulfonylhept-1-ene has a molecular weight of 255.18 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-methylsulfonylhept-1-ene is sourced from PubChem (CID 11276859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).