2,2,2-trifluoroethyl hept-1-ene-1-sulfonate

C9H15F3O3S — CID 123813360

IUPAC2,2,2-trifluoroethyl hept-1-ene-1-sulfonate
SMILESCCCCCC=CS(=O)(=O)OCC(F)(F)F
InChIInChI=1S/C9H15F3O3S/c1-2-3-4-5-6-7-16(13,14)15-8-9(10,11)12/h6-7H,2-5,8H2,1H3
InChIKeyMFILFUREJYYQLH-UHFFFAOYSA-N
MW260.28 g/mol
LogP2.99
Rot. Bonds7

About 2,2,2-trifluoroethyl hept-1-ene-1-sulfonate

2,2,2-trifluoroethyl hept-1-ene-1-sulfonate (PubChem CID 123813360) has the molecular formula C9H15F3O3S and a molecular weight of 260.28 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl hept-1-ene-1-sulfonate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl hept-1-ene-1-sulfonate
PubChem CID123813360
Molecular FormulaC9H15F3O3S
Molecular Weight260.28 g/mol
Exact Mass260.07
IUPAC Name2,2,2-trifluoroethyl hept-1-ene-1-sulfonate
SMILESCCCCCC=CS(=O)(=O)OCC(F)(F)F
InChIInChI=1S/C9H15F3O3S/c1-2-3-4-5-6-7-16(13,14)15-8-9(10,11)12/h6-7H,2-5,8H2,1H3
InChIKeyMFILFUREJYYQLH-UHFFFAOYSA-N
XLogP2.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Hex-1-enyl trifluoromethanesulfonate
CID 90914171
Trifluoromethanesulfonic acid 1-heptenyl ester
CID 101452725
[(Z)-oct-1-enyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 11732336
12,12-Difluorododec-1-enyl methanesulfonate
CID 88000504
2,2,2-trifluoroethyl (E)-hept-1-ene-1-sulfonate
CID 88547768
2,2,2-trifluoroethyl (E)-oct-1-ene-1-sulfonate
CID 88547772
2,2,2-trifluoroethyl (E)-hex-1-ene-1-sulfonate
CID 88547778
2,2,2-trifluoroethyl (E)-pent-1-ene-1-sulfonate
CID 88547783
2,2,2-trifluoroethyl (E)-but-1-ene-1-sulfonate
CID 88547787
2,2,2-Trifluoroethyl pent-1-ene-1-sulfonate
CID 123470836
2,2,2-Trifluoroethyl hex-1-ene-1-sulfonate
CID 123592645
2,2,2-Trifluoroethyl oct-1-ene-1-sulfonate
CID 123616601

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl hept-1-ene-1-sulfonate?
The IUPAC name of 2,2,2-trifluoroethyl hept-1-ene-1-sulfonate (CID 123813360) is 2,2,2-trifluoroethyl hept-1-ene-1-sulfonate.
What is the SMILES notation for 2,2,2-trifluoroethyl hept-1-ene-1-sulfonate?
The canonical SMILES for 2,2,2-trifluoroethyl hept-1-ene-1-sulfonate is CCCCCC=CS(=O)(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl hept-1-ene-1-sulfonate?
The InChIKey is MFILFUREJYYQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O3S/c1-2-3-4-5-6-7-16(13,14)15-8-9(10,11)12/h6-7H,2-5,8H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl hept-1-ene-1-sulfonate?
2,2,2-trifluoroethyl hept-1-ene-1-sulfonate has a molecular weight of 260.28 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl hept-1-ene-1-sulfonate is sourced from PubChem (CID 123813360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).