(2E,4E)-5-fluoro-2-methylsulfonyl-3-propan-2-ylhexa-2,4-diene

C10H17FO2S — CID 166647410

IUPAC(2E,4E)-5-fluoro-2-methylsulfonyl-3-propan-2-ylhexa-2,4-diene
SMILESC/C(F)=C\C(=C(/C)S(C)(=O)=O)C(C)C
InChIInChI=1S/C10H17FO2S/c1-7(2)10(6-8(3)11)9(4)14(5,12)13/h6-7H,1-5H3/b8-6+,10-9-
InChIKeyCNQBNMLCUVMBJM-YGKWUCAESA-N
MW220.31 g/mol
LogP2.83
Rot. Bonds3

About (2E,4E)-5-fluoro-2-methylsulfonyl-3-propan-2-ylhexa-2,4-diene

(2E,4E)-5-fluoro-2-methylsulfonyl-3-propan-2-ylhexa-2,4-diene (PubChem CID 166647410) has the molecular formula C10H17FO2S and a molecular weight of 220.31 g/mol. Its IUPAC name is (2E,4E)-5-fluoro-2-methylsulfonyl-3-propan-2-ylhexa-2,4-diene.

Molecular Properties

Compound Name(2E,4E)-5-fluoro-2-methylsulfonyl-3-propan-2-ylhexa-2,4-diene
PubChem CID166647410
Molecular FormulaC10H17FO2S
Molecular Weight220.31 g/mol
Exact Mass220.09
IUPAC Name(2E,4E)-5-fluoro-2-methylsulfonyl-3-propan-2-ylhexa-2,4-diene
SMILESC/C(F)=C\C(=C(/C)S(C)(=O)=O)C(C)C
InChIInChI=1S/C10H17FO2S/c1-7(2)10(6-8(3)11)9(4)14(5,12)13/h6-7H,1-5H3/b8-6+,10-9-
InChIKeyCNQBNMLCUVMBJM-YGKWUCAESA-N
XLogP2.83
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.83
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 (2E,4E)-5-fluoro-2-methylsulfonyl-3-propan-2-ylhexa-2,4-diene?
The IUPAC name of (2E,4E)-5-fluoro-2-methylsulfonyl-3-propan-2-ylhexa-2,4-diene (CID 166647410) is (2E,4E)-5-fluoro-2-methylsulfonyl-3-propan-2-ylhexa-2,4-diene.
What is the SMILES notation for (2E,4E)-5-fluoro-2-methylsulfonyl-3-propan-2-ylhexa-2,4-diene?
The canonical SMILES for (2E,4E)-5-fluoro-2-methylsulfonyl-3-propan-2-ylhexa-2,4-diene is C/C(F)=C\C(=C(/C)S(C)(=O)=O)C(C)C.
What is the InChIKey of (2E,4E)-5-fluoro-2-methylsulfonyl-3-propan-2-ylhexa-2,4-diene?
The InChIKey is CNQBNMLCUVMBJM-YGKWUCAESA-N. The full InChI is InChI=1S/C10H17FO2S/c1-7(2)10(6-8(3)11)9(4)14(5,12)13/h6-7H,1-5H3/b8-6+,10-9-.
What are the key properties of (2E,4E)-5-fluoro-2-methylsulfonyl-3-propan-2-ylhexa-2,4-diene?
(2E,4E)-5-fluoro-2-methylsulfonyl-3-propan-2-ylhexa-2,4-diene has a molecular weight of 220.31 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-fluoro-2-methylsulfonyl-3-propan-2-ylhexa-2,4-diene is sourced from PubChem (CID 166647410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).