1-ethylsulfonyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-ene

C10H7F13O2S — CID 56605515

IUPAC1-ethylsulfonyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-ene
SMILESCCS(=O)(=O)C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H7F13O2S/c1-2-26(24,25)4-3-5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h3-4H,2H2,1H3
InChIKeyMSHMCYZXTHKTOJ-UHFFFAOYSA-N
MW438.21 g/mol
LogP4.67
Rot. Bonds7

About 1-ethylsulfonyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-ene

1-ethylsulfonyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-ene (PubChem CID 56605515) has the molecular formula C10H7F13O2S and a molecular weight of 438.21 g/mol. Its IUPAC name is 1-ethylsulfonyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-ene.

Molecular Properties

Compound Name1-ethylsulfonyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-ene
PubChem CID56605515
Molecular FormulaC10H7F13O2S
Molecular Weight438.21 g/mol
Exact Mass438.00
IUPAC Name1-ethylsulfonyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-ene
SMILESCCS(=O)(=O)C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H7F13O2S/c1-2-26(24,25)4-3-5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h3-4H,2H2,1H3
InChIKeyMSHMCYZXTHKTOJ-UHFFFAOYSA-N
XLogP4.67
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.21
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Ethylsulfonyl-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-1-ene
CID 56617655
1-Ethylsulfonyl-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododec-1-ene
CID 56624975
1-Ethylsulfonyl-4,4,5,5,5-pentafluoropent-1-ene
CID 57286604
7-(Trifluoromethylsulfonyl)oct-1-ene
CID 87831649
12,12,12-Trifluoro-11-(trifluoromethylsulfonyl)dodec-1-ene
CID 118400684
(E)-1-(trifluoromethylsulfonyl)hept-1-ene
CID 11075213
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-[(E)-prop-1-enyl]sulfonylhexane
CID 11531931

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-ene?
The IUPAC name of 1-ethylsulfonyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-ene (CID 56605515) is 1-ethylsulfonyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-ene.
What is the SMILES notation for 1-ethylsulfonyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-ene?
The canonical SMILES for 1-ethylsulfonyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-ene is CCS(=O)(=O)C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-ethylsulfonyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-ene?
The InChIKey is MSHMCYZXTHKTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F13O2S/c1-2-26(24,25)4-3-5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h3-4H,2H2,1H3.
What are the key properties of 1-ethylsulfonyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-ene?
1-ethylsulfonyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-ene has a molecular weight of 438.21 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-ene is sourced from PubChem (CID 56605515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).