(3E,7E)-3-fluoro-2-methyl-5,6-dimethylidene-7-methylsulfonyldeca-1,3,7,9-tetraene

C14H17FO2S — CID 143030195

IUPAC(3E,7E)-3-fluoro-2-methyl-5,6-dimethylidene-7-methylsulfonyldeca-1,3,7,9-tetraene
SMILESC=C/C=C(\C(=C)C(=C)/C=C(/F)C(=C)C)S(C)(=O)=O
InChIInChI=1S/C14H17FO2S/c1-7-8-14(18(6,16)17)12(5)11(4)9-13(15)10(2)3/h7-9H,1-2,4-5H2,3,6H3/b13-9+,14-8+
InChIKeyTUEQMVWKLPOKHA-UAUIHIKDSA-N
MW268.35 g/mol
LogP3.64
Rot. Bonds6

About (3E,7E)-3-fluoro-2-methyl-5,6-dimethylidene-7-methylsulfonyldeca-1,3,7,9-tetraene

(3E,7E)-3-fluoro-2-methyl-5,6-dimethylidene-7-methylsulfonyldeca-1,3,7,9-tetraene (PubChem CID 143030195) has the molecular formula C14H17FO2S and a molecular weight of 268.35 g/mol. Its IUPAC name is (3E,7E)-3-fluoro-2-methyl-5,6-dimethylidene-7-methylsulfonyldeca-1,3,7,9-tetraene.

Molecular Properties

Compound Name(3E,7E)-3-fluoro-2-methyl-5,6-dimethylidene-7-methylsulfonyldeca-1,3,7,9-tetraene
PubChem CID143030195
Molecular FormulaC14H17FO2S
Molecular Weight268.35 g/mol
Exact Mass268.09
IUPAC Name(3E,7E)-3-fluoro-2-methyl-5,6-dimethylidene-7-methylsulfonyldeca-1,3,7,9-tetraene
SMILESC=C/C=C(\C(=C)C(=C)/C=C(/F)C(=C)C)S(C)(=O)=O
InChIInChI=1S/C14H17FO2S/c1-7-8-14(18(6,16)17)12(5)11(4)9-13(15)10(2)3/h7-9H,1-2,4-5H2,3,6H3/b13-9+,14-8+
InChIKeyTUEQMVWKLPOKHA-UAUIHIKDSA-N
XLogP3.64
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.64
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

1-Flourophenyl methyl sulfone
CID 69311758
5-Ethylsulfonyl-5-fluorocyclohexa-1,3-diene
CID 69312973
5-Fluoro-5-propan-2-ylsulfonylcyclohexa-1,3-diene
CID 69315024
1-Methylsulfonyl-5-(trifluoromethyl)cyclohexa-1,3-diene
CID 70892344
1-Methyl-4-(trifluoromethylsulfonyl)cyclohexa-1,3-diene
CID 71018104
2-Fluoro-5-(methylsulfonylmethyl)cyclohexa-1,3-diene
CID 89073508
2,5-Difluoro-1-methylsulfonylcyclohexa-1,3-diene
CID 89073524
6-Fluoro-1-methylsulfonylcyclohexa-1,3-diene
CID 89073534
5-Fluoro-1-methylsulfonylcyclohexa-1,3-diene
CID 89073615
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

Frequently Asked Questions

What is the IUPAC name of (3E,7E)-3-fluoro-2-methyl-5,6-dimethylidene-7-methylsulfonyldeca-1,3,7,9-tetraene?
The IUPAC name of (3E,7E)-3-fluoro-2-methyl-5,6-dimethylidene-7-methylsulfonyldeca-1,3,7,9-tetraene (CID 143030195) is (3E,7E)-3-fluoro-2-methyl-5,6-dimethylidene-7-methylsulfonyldeca-1,3,7,9-tetraene.
What is the SMILES notation for (3E,7E)-3-fluoro-2-methyl-5,6-dimethylidene-7-methylsulfonyldeca-1,3,7,9-tetraene?
The canonical SMILES for (3E,7E)-3-fluoro-2-methyl-5,6-dimethylidene-7-methylsulfonyldeca-1,3,7,9-tetraene is C=C/C=C(\C(=C)C(=C)/C=C(/F)C(=C)C)S(C)(=O)=O.
What is the InChIKey of (3E,7E)-3-fluoro-2-methyl-5,6-dimethylidene-7-methylsulfonyldeca-1,3,7,9-tetraene?
The InChIKey is TUEQMVWKLPOKHA-UAUIHIKDSA-N. The full InChI is InChI=1S/C14H17FO2S/c1-7-8-14(18(6,16)17)12(5)11(4)9-13(15)10(2)3/h7-9H,1-2,4-5H2,3,6H3/b13-9+,14-8+.
What are the key properties of (3E,7E)-3-fluoro-2-methyl-5,6-dimethylidene-7-methylsulfonyldeca-1,3,7,9-tetraene?
(3E,7E)-3-fluoro-2-methyl-5,6-dimethylidene-7-methylsulfonyldeca-1,3,7,9-tetraene has a molecular weight of 268.35 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,7E)-3-fluoro-2-methyl-5,6-dimethylidene-7-methylsulfonyldeca-1,3,7,9-tetraene is sourced from PubChem (CID 143030195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).