1-ethylsulfonyl-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-1-ene

C12H7F17O2S — CID 56617655

IUPAC1-ethylsulfonyl-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-1-ene
SMILESCCS(=O)(=O)C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H7F17O2S/c1-2-32(30,31)4-3-5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h3-4H,2H2,1H3
InChIKeyUCXDKTXJJWJKSQ-UHFFFAOYSA-N
MW538.22 g/mol
LogP5.94
Rot. Bonds9

About 1-ethylsulfonyl-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-1-ene

1-ethylsulfonyl-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-1-ene (PubChem CID 56617655) has the molecular formula C12H7F17O2S and a molecular weight of 538.22 g/mol. Its IUPAC name is 1-ethylsulfonyl-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-1-ene.

Molecular Properties

Compound Name1-ethylsulfonyl-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-1-ene
PubChem CID56617655
Molecular FormulaC12H7F17O2S
Molecular Weight538.22 g/mol
Exact Mass537.99
IUPAC Name1-ethylsulfonyl-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-1-ene
SMILESCCS(=O)(=O)C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H7F17O2S/c1-2-32(30,31)4-3-5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h3-4H,2H2,1H3
InChIKeyUCXDKTXJJWJKSQ-UHFFFAOYSA-N
XLogP5.94
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.22
LogP ≤ 55.94
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-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-ene
CID 56605515
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
7-(Trifluoromethylsulfonyl)oct-1-ene
CID 87831649
12,12,12-Trifluoro-11-(trifluoromethylsulfonyl)dodec-1-ene
CID 118400684
[Dimethyl(prop-2-enyl)-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 139975084
10-(Trifluoromethylsulfonyl)dec-1-ene
CID 140564305
(E)-1-(trifluoromethylsulfonyl)undec-1-ene
CID 15504451

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-1-ene?
The IUPAC name of 1-ethylsulfonyl-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-1-ene (CID 56617655) is 1-ethylsulfonyl-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-1-ene.
What is the SMILES notation for 1-ethylsulfonyl-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-1-ene?
The canonical SMILES for 1-ethylsulfonyl-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-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)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-ethylsulfonyl-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-1-ene?
The InChIKey is UCXDKTXJJWJKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F17O2S/c1-2-32(30,31)4-3-5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h3-4H,2H2,1H3.
What are the key properties of 1-ethylsulfonyl-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-1-ene?
1-ethylsulfonyl-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-1-ene has a molecular weight of 538.22 g/mol, XLogP of 5.94, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-1-ene is sourced from PubChem (CID 56617655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).