(E)-2-iodo-1-(trifluoromethylsulfonyl)oct-1-ene

C9H14F3IO2S — CID 134879385

IUPAC(E)-2-iodo-1-(trifluoromethylsulfonyl)oct-1-ene
SMILESCCCCCC/C(I)=C\S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H14F3IO2S/c1-2-3-4-5-6-8(13)7-16(14,15)9(10,11)12/h7H,2-6H2,1H3/b8-7+
InChIKeyMNDSSXZWIBHQOI-BQYQJAHWSA-N
MW370.17 g/mol
LogP4.17
Rot. Bonds6

About (E)-2-iodo-1-(trifluoromethylsulfonyl)oct-1-ene

(E)-2-iodo-1-(trifluoromethylsulfonyl)oct-1-ene (PubChem CID 134879385) has the molecular formula C9H14F3IO2S and a molecular weight of 370.17 g/mol. Its IUPAC name is (E)-2-iodo-1-(trifluoromethylsulfonyl)oct-1-ene.

Molecular Properties

Compound Name(E)-2-iodo-1-(trifluoromethylsulfonyl)oct-1-ene
PubChem CID134879385
Molecular FormulaC9H14F3IO2S
Molecular Weight370.17 g/mol
Exact Mass369.97
IUPAC Name(E)-2-iodo-1-(trifluoromethylsulfonyl)oct-1-ene
SMILESCCCCCC/C(I)=C\S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H14F3IO2S/c1-2-3-4-5-6-8(13)7-16(14,15)9(10,11)12/h7H,2-6H2,1H3/b8-7+
InChIKeyMNDSSXZWIBHQOI-BQYQJAHWSA-N
XLogP4.17
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.17
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-iodo-1-(trifluoromethylsulfonyl)oct-1-ene
CID 15261378
(Z)-1-iodo-1-(trifluoromethylsulfonyl)oct-1-ene
CID 11025049
(E)-1-(trifluoromethylsulfonyl)hept-1-ene
CID 11075213

Frequently Asked Questions

What is the IUPAC name of (E)-2-iodo-1-(trifluoromethylsulfonyl)oct-1-ene?
The IUPAC name of (E)-2-iodo-1-(trifluoromethylsulfonyl)oct-1-ene (CID 134879385) is (E)-2-iodo-1-(trifluoromethylsulfonyl)oct-1-ene.
What is the SMILES notation for (E)-2-iodo-1-(trifluoromethylsulfonyl)oct-1-ene?
The canonical SMILES for (E)-2-iodo-1-(trifluoromethylsulfonyl)oct-1-ene is CCCCCC/C(I)=C\S(=O)(=O)C(F)(F)F.
What is the InChIKey of (E)-2-iodo-1-(trifluoromethylsulfonyl)oct-1-ene?
The InChIKey is MNDSSXZWIBHQOI-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H14F3IO2S/c1-2-3-4-5-6-8(13)7-16(14,15)9(10,11)12/h7H,2-6H2,1H3/b8-7+.
What are the key properties of (E)-2-iodo-1-(trifluoromethylsulfonyl)oct-1-ene?
(E)-2-iodo-1-(trifluoromethylsulfonyl)oct-1-ene has a molecular weight of 370.17 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-iodo-1-(trifluoromethylsulfonyl)oct-1-ene is sourced from PubChem (CID 134879385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).