3-tert-butylsulfonyl-4-fluorohexa-1,3,5-triene

C10H15FO2S — CID 123899061

IUPAC3-tert-butylsulfonyl-4-fluorohexa-1,3,5-triene
SMILESC=CC(F)=C(C=C)S(=O)(=O)C(C)(C)C
InChIInChI=1S/C10H15FO2S/c1-6-8(11)9(7-2)14(12,13)10(3,4)5/h6-7H,1-2H2,3-5H3
InChIKeyUJKNGIXIXANINB-UHFFFAOYSA-N
MW218.29 g/mol
LogP2.75
Rot. Bonds3

About 3-tert-butylsulfonyl-4-fluorohexa-1,3,5-triene

3-tert-butylsulfonyl-4-fluorohexa-1,3,5-triene (PubChem CID 123899061) has the molecular formula C10H15FO2S and a molecular weight of 218.29 g/mol. Its IUPAC name is 3-tert-butylsulfonyl-4-fluorohexa-1,3,5-triene.

Molecular Properties

Compound Name3-tert-butylsulfonyl-4-fluorohexa-1,3,5-triene
PubChem CID123899061
Molecular FormulaC10H15FO2S
Molecular Weight218.29 g/mol
Exact Mass218.08
IUPAC Name3-tert-butylsulfonyl-4-fluorohexa-1,3,5-triene
SMILESC=CC(F)=C(C=C)S(=O)(=O)C(C)(C)C
InChIInChI=1S/C10H15FO2S/c1-6-8(11)9(7-2)14(12,13)10(3,4)5/h6-7H,1-2H2,3-5H3
InChIKeyUJKNGIXIXANINB-UHFFFAOYSA-N
XLogP2.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butylsulfonyl-4-fluorohexa-1,3,5-triene?
The IUPAC name of 3-tert-butylsulfonyl-4-fluorohexa-1,3,5-triene (CID 123899061) is 3-tert-butylsulfonyl-4-fluorohexa-1,3,5-triene.
What is the SMILES notation for 3-tert-butylsulfonyl-4-fluorohexa-1,3,5-triene?
The canonical SMILES for 3-tert-butylsulfonyl-4-fluorohexa-1,3,5-triene is C=CC(F)=C(C=C)S(=O)(=O)C(C)(C)C.
What is the InChIKey of 3-tert-butylsulfonyl-4-fluorohexa-1,3,5-triene?
The InChIKey is UJKNGIXIXANINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FO2S/c1-6-8(11)9(7-2)14(12,13)10(3,4)5/h6-7H,1-2H2,3-5H3.
What are the key properties of 3-tert-butylsulfonyl-4-fluorohexa-1,3,5-triene?
3-tert-butylsulfonyl-4-fluorohexa-1,3,5-triene has a molecular weight of 218.29 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylsulfonyl-4-fluorohexa-1,3,5-triene is sourced from PubChem (CID 123899061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).