5-bromo-5-butylsulfonyl-2-fluorocyclohexa-1,3-diene

C10H14BrFO2S — CID 68564097

IUPAC5-bromo-5-butylsulfonyl-2-fluorocyclohexa-1,3-diene
SMILESCCCCS(=O)(=O)C1(Br)C=CC(F)=CC1
InChIInChI=1S/C10H14BrFO2S/c1-2-3-8-15(13,14)10(11)6-4-9(12)5-7-10/h4-6H,2-3,7-8H2,1H3
InChIKeyAQGMVMBESKJINB-UHFFFAOYSA-N
MW297.19 g/mol
LogP3.11
Rot. Bonds4

About 5-bromo-5-butylsulfonyl-2-fluorocyclohexa-1,3-diene

5-bromo-5-butylsulfonyl-2-fluorocyclohexa-1,3-diene (PubChem CID 68564097) has the molecular formula C10H14BrFO2S and a molecular weight of 297.19 g/mol. Its IUPAC name is 5-bromo-5-butylsulfonyl-2-fluorocyclohexa-1,3-diene.

Molecular Properties

Compound Name5-bromo-5-butylsulfonyl-2-fluorocyclohexa-1,3-diene
PubChem CID68564097
Molecular FormulaC10H14BrFO2S
Molecular Weight297.19 g/mol
Exact Mass295.99
IUPAC Name5-bromo-5-butylsulfonyl-2-fluorocyclohexa-1,3-diene
SMILESCCCCS(=O)(=O)C1(Br)C=CC(F)=CC1
InChIInChI=1S/C10H14BrFO2S/c1-2-3-8-15(13,14)10(11)6-4-9(12)5-7-10/h4-6H,2-3,7-8H2,1H3
InChIKeyAQGMVMBESKJINB-UHFFFAOYSA-N
XLogP3.11
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.19
LogP ≤ 53.11
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 5-bromo-5-butylsulfonyl-2-fluorocyclohexa-1,3-diene?
The IUPAC name of 5-bromo-5-butylsulfonyl-2-fluorocyclohexa-1,3-diene (CID 68564097) is 5-bromo-5-butylsulfonyl-2-fluorocyclohexa-1,3-diene.
What is the SMILES notation for 5-bromo-5-butylsulfonyl-2-fluorocyclohexa-1,3-diene?
The canonical SMILES for 5-bromo-5-butylsulfonyl-2-fluorocyclohexa-1,3-diene is CCCCS(=O)(=O)C1(Br)C=CC(F)=CC1.
What is the InChIKey of 5-bromo-5-butylsulfonyl-2-fluorocyclohexa-1,3-diene?
The InChIKey is AQGMVMBESKJINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrFO2S/c1-2-3-8-15(13,14)10(11)6-4-9(12)5-7-10/h4-6H,2-3,7-8H2,1H3.
What are the key properties of 5-bromo-5-butylsulfonyl-2-fluorocyclohexa-1,3-diene?
5-bromo-5-butylsulfonyl-2-fluorocyclohexa-1,3-diene has a molecular weight of 297.19 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-5-butylsulfonyl-2-fluorocyclohexa-1,3-diene is sourced from PubChem (CID 68564097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).