(3Z,5E)-2-fluoro-5-methyl-6-methylsulfonylhepta-1,3,5-triene

C9H13FO2S — CID 143486671

IUPAC(3Z,5E)-2-fluoro-5-methyl-6-methylsulfonylhepta-1,3,5-triene
SMILESC=C(F)/C=C\C(C)=C(/C)S(C)(=O)=O
InChIInChI=1S/C9H13FO2S/c1-7(5-6-8(2)10)9(3)13(4,11)12/h5-6H,2H2,1,3-4H3/b6-5-,9-7+
InChIKeyNNTGPTAOIHYKSE-BZWSEGBZSA-N
MW204.27 g/mol
LogP2.36
Rot. Bonds3

About (3Z,5E)-2-fluoro-5-methyl-6-methylsulfonylhepta-1,3,5-triene

(3Z,5E)-2-fluoro-5-methyl-6-methylsulfonylhepta-1,3,5-triene (PubChem CID 143486671) has the molecular formula C9H13FO2S and a molecular weight of 204.27 g/mol. Its IUPAC name is (3Z,5E)-2-fluoro-5-methyl-6-methylsulfonylhepta-1,3,5-triene.

Molecular Properties

Compound Name(3Z,5E)-2-fluoro-5-methyl-6-methylsulfonylhepta-1,3,5-triene
PubChem CID143486671
Molecular FormulaC9H13FO2S
Molecular Weight204.27 g/mol
Exact Mass204.06
IUPAC Name(3Z,5E)-2-fluoro-5-methyl-6-methylsulfonylhepta-1,3,5-triene
SMILESC=C(F)/C=C\C(C)=C(/C)S(C)(=O)=O
InChIInChI=1S/C9H13FO2S/c1-7(5-6-8(2)10)9(3)13(4,11)12/h5-6H,2H2,1,3-4H3/b6-5-,9-7+
InChIKeyNNTGPTAOIHYKSE-BZWSEGBZSA-N
XLogP2.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.36
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

(3E)-4-methyl-3-(3-methylbut-2-enylidene)thiophene 1,1-dioxide
CID 5469713
(3Z,5E)-5-(fluoromethylidene)-6-methylhepta-1,3-diene-2-sulfonate
CID 58734652
1-Flourophenyl methyl sulfone
CID 69311758
(3E)-4-(difluoromethylsulfonyl)hexa-1,3-diene
CID 88559458
6-Fluoro-1-methylsulfonylcyclohexa-1,3-diene
CID 89073534
5-Fluoro-1-methylsulfonylcyclohexa-1,3-diene
CID 89073615
(3E,5E)-5-fluoro-3-methylsulfonylhepta-1,3,5-triene
CID 89093575
(2E,4Z)-4-methyl-2-(trifluoromethylsulfonyl)hexa-2,4-diene
CID 89311801
2-Methylsulfonyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene
CID 90191915
1-Methylsulfonyl-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 90826503
3-Fluoro-7,7-dimethyl-2-methylsulfonylcyclohepta-1,3,5-triene
CID 90863000
1-Fluoro-6-methyl-3-methylsulfonylocta-2,4-diene
CID 91149935

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-2-fluoro-5-methyl-6-methylsulfonylhepta-1,3,5-triene?
The IUPAC name of (3Z,5E)-2-fluoro-5-methyl-6-methylsulfonylhepta-1,3,5-triene (CID 143486671) is (3Z,5E)-2-fluoro-5-methyl-6-methylsulfonylhepta-1,3,5-triene.
What is the SMILES notation for (3Z,5E)-2-fluoro-5-methyl-6-methylsulfonylhepta-1,3,5-triene?
The canonical SMILES for (3Z,5E)-2-fluoro-5-methyl-6-methylsulfonylhepta-1,3,5-triene is C=C(F)/C=C\C(C)=C(/C)S(C)(=O)=O.
What is the InChIKey of (3Z,5E)-2-fluoro-5-methyl-6-methylsulfonylhepta-1,3,5-triene?
The InChIKey is NNTGPTAOIHYKSE-BZWSEGBZSA-N. The full InChI is InChI=1S/C9H13FO2S/c1-7(5-6-8(2)10)9(3)13(4,11)12/h5-6H,2H2,1,3-4H3/b6-5-,9-7+.
What are the key properties of (3Z,5E)-2-fluoro-5-methyl-6-methylsulfonylhepta-1,3,5-triene?
(3Z,5E)-2-fluoro-5-methyl-6-methylsulfonylhepta-1,3,5-triene has a molecular weight of 204.27 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-2-fluoro-5-methyl-6-methylsulfonylhepta-1,3,5-triene is sourced from PubChem (CID 143486671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).