(2E,4E)-2-methylocta-2,4-diene-1-sulfonyl fluoride

C9H15FO2S — CID 139515500

IUPAC(2E,4E)-2-methylocta-2,4-diene-1-sulfonyl fluoride
SMILESCCC/C=C/C=C(\C)CS(=O)(=O)F
InChIInChI=1S/C9H15FO2S/c1-3-4-5-6-7-9(2)8-13(10,11)12/h5-7H,3-4,8H2,1-2H3/b6-5+,9-7+
InChIKeyPVLXIKSYRIZPOY-SBIWHPGTSA-N
MW206.28 g/mol
LogP2.59
Rot. Bonds5

About (2E,4E)-2-methylocta-2,4-diene-1-sulfonyl fluoride

(2E,4E)-2-methylocta-2,4-diene-1-sulfonyl fluoride (PubChem CID 139515500) has the molecular formula C9H15FO2S and a molecular weight of 206.28 g/mol. Its IUPAC name is (2E,4E)-2-methylocta-2,4-diene-1-sulfonyl fluoride.

Molecular Properties

Compound Name(2E,4E)-2-methylocta-2,4-diene-1-sulfonyl fluoride
PubChem CID139515500
Molecular FormulaC9H15FO2S
Molecular Weight206.28 g/mol
Exact Mass206.08
IUPAC Name(2E,4E)-2-methylocta-2,4-diene-1-sulfonyl fluoride
SMILESCCC/C=C/C=C(\C)CS(=O)(=O)F
InChIInChI=1S/C9H15FO2S/c1-3-4-5-6-7-9(2)8-13(10,11)12/h5-7H,3-4,8H2,1-2H3/b6-5+,9-7+
InChIKeyPVLXIKSYRIZPOY-SBIWHPGTSA-N
XLogP2.59
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.59
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)-2-methylocta-2,4-diene-1-sulfonyl fluoride?
The IUPAC name of (2E,4E)-2-methylocta-2,4-diene-1-sulfonyl fluoride (CID 139515500) is (2E,4E)-2-methylocta-2,4-diene-1-sulfonyl fluoride.
What is the SMILES notation for (2E,4E)-2-methylocta-2,4-diene-1-sulfonyl fluoride?
The canonical SMILES for (2E,4E)-2-methylocta-2,4-diene-1-sulfonyl fluoride is CCC/C=C/C=C(\C)CS(=O)(=O)F.
What is the InChIKey of (2E,4E)-2-methylocta-2,4-diene-1-sulfonyl fluoride?
The InChIKey is PVLXIKSYRIZPOY-SBIWHPGTSA-N. The full InChI is InChI=1S/C9H15FO2S/c1-3-4-5-6-7-9(2)8-13(10,11)12/h5-7H,3-4,8H2,1-2H3/b6-5+,9-7+.
What are the key properties of (2E,4E)-2-methylocta-2,4-diene-1-sulfonyl fluoride?
(2E,4E)-2-methylocta-2,4-diene-1-sulfonyl fluoride has a molecular weight of 206.28 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-methylocta-2,4-diene-1-sulfonyl fluoride is sourced from PubChem (CID 139515500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).