(3E)-5-bromo-2-fluoro-3-methylsulfonylhexa-1,3,5-triene

C7H8BrFO2S — CID 145014902

IUPAC(3E)-5-bromo-2-fluoro-3-methylsulfonylhexa-1,3,5-triene
SMILESC=C(Br)/C=C(\C(=C)F)S(C)(=O)=O
InChIInChI=1S/C7H8BrFO2S/c1-5(8)4-7(6(2)9)12(3,10)11/h4H,1-2H2,3H3/b7-4+
InChIKeyNYYCNPMOLAVTNL-QPJJXVBHSA-N
MW255.11 g/mol
LogP2.31
Rot. Bonds3

About (3E)-5-bromo-2-fluoro-3-methylsulfonylhexa-1,3,5-triene

(3E)-5-bromo-2-fluoro-3-methylsulfonylhexa-1,3,5-triene (PubChem CID 145014902) has the molecular formula C7H8BrFO2S and a molecular weight of 255.11 g/mol. Its IUPAC name is (3E)-5-bromo-2-fluoro-3-methylsulfonylhexa-1,3,5-triene.

Molecular Properties

Compound Name(3E)-5-bromo-2-fluoro-3-methylsulfonylhexa-1,3,5-triene
PubChem CID145014902
Molecular FormulaC7H8BrFO2S
Molecular Weight255.11 g/mol
Exact Mass253.94
IUPAC Name(3E)-5-bromo-2-fluoro-3-methylsulfonylhexa-1,3,5-triene
SMILESC=C(Br)/C=C(\C(=C)F)S(C)(=O)=O
InChIInChI=1S/C7H8BrFO2S/c1-5(8)4-7(6(2)9)12(3,10)11/h4H,1-2H2,3H3/b7-4+
InChIKeyNYYCNPMOLAVTNL-QPJJXVBHSA-N
XLogP2.31
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.11
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-5-bromo-3-(1-fluoroethenyl)hexa-3,5-dien-2-one
CID 143571697
(3E,5Z)-2-bromo-4-fluorohepta-1,3,5-triene
CID 142091470
(1E,3E)-1,5-difluoro-3-methylsulfonylhexa-1,3,5-triene
CID 134449047
methylsulfonylformyl fluoride
CID 175790736
(3E,5Z)-2-fluoro-4-methylsulfonylocta-1,3,5-triene
CID 121299094
2-bromo-4-methylhexa-1,3,5-triene
CID 91031136
2-[(3E)-5-bromo-2-fluorohexa-1,3,5-trien-3-yl]oxy-N,N-dimethylethanamine
CID 155697944
(3E,5Z)-2,4-dibromohepta-1,3,5-triene
CID 156818612
(Z,4Z)-4-(2-bromoprop-2-enylidene)-3-fluoro-2-methylpent-2-enedinitrile
CID 146260017
(4E,6Z)-3-methyl-4-methylsulfonylocta-2,4,6-triene
CID 173385385
3-fluorobut-3-en-2-one
CID 158766969
(3Z)-2-fluoro-3-methyl-5-nitrohexa-1,3,5-triene
CID 143715947

Frequently Asked Questions

What is the IUPAC name of (3E)-5-bromo-2-fluoro-3-methylsulfonylhexa-1,3,5-triene?
The IUPAC name of (3E)-5-bromo-2-fluoro-3-methylsulfonylhexa-1,3,5-triene (CID 145014902) is (3E)-5-bromo-2-fluoro-3-methylsulfonylhexa-1,3,5-triene.
What is the SMILES notation for (3E)-5-bromo-2-fluoro-3-methylsulfonylhexa-1,3,5-triene?
The canonical SMILES for (3E)-5-bromo-2-fluoro-3-methylsulfonylhexa-1,3,5-triene is C=C(Br)/C=C(\C(=C)F)S(C)(=O)=O.
What is the InChIKey of (3E)-5-bromo-2-fluoro-3-methylsulfonylhexa-1,3,5-triene?
The InChIKey is NYYCNPMOLAVTNL-QPJJXVBHSA-N. The full InChI is InChI=1S/C7H8BrFO2S/c1-5(8)4-7(6(2)9)12(3,10)11/h4H,1-2H2,3H3/b7-4+.
What are the key properties of (3E)-5-bromo-2-fluoro-3-methylsulfonylhexa-1,3,5-triene?
(3E)-5-bromo-2-fluoro-3-methylsulfonylhexa-1,3,5-triene has a molecular weight of 255.11 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-bromo-2-fluoro-3-methylsulfonylhexa-1,3,5-triene is sourced from PubChem (CID 145014902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).