bis(3,4,4-trifluorobut-3-enylsulfonyl)methanone

C9H8F6O5S2 — CID 175058822

IUPACbis(3,4,4-trifluorobut-3-enylsulfonyl)methanone
SMILESO=C(S(=O)(=O)CCC(F)=C(F)F)S(=O)(=O)CCC(F)=C(F)F
InChIInChI=1S/C9H8F6O5S2/c10-5(7(12)13)1-3-21(17,18)9(16)22(19,20)4-2-6(11)8(14)15/h1-4H2
InChIKeyDEYGNPIRZBKKCT-UHFFFAOYSA-N
MW374.28 g/mol
LogP2.87
Rot. Bonds6

About bis(3,4,4-trifluorobut-3-enylsulfonyl)methanone

bis(3,4,4-trifluorobut-3-enylsulfonyl)methanone (PubChem CID 175058822) has the molecular formula C9H8F6O5S2 and a molecular weight of 374.28 g/mol. Its IUPAC name is bis(3,4,4-trifluorobut-3-enylsulfonyl)methanone.

Molecular Properties

Compound Namebis(3,4,4-trifluorobut-3-enylsulfonyl)methanone
PubChem CID175058822
Molecular FormulaC9H8F6O5S2
Molecular Weight374.28 g/mol
Exact Mass373.97
IUPAC Namebis(3,4,4-trifluorobut-3-enylsulfonyl)methanone
SMILESO=C(S(=O)(=O)CCC(F)=C(F)F)S(=O)(=O)CCC(F)=C(F)F
InChIInChI=1S/C9H8F6O5S2/c10-5(7(12)13)1-3-21(17,18)9(16)22(19,20)4-2-6(11)8(14)15/h1-4H2
InChIKeyDEYGNPIRZBKKCT-UHFFFAOYSA-N
XLogP2.87
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.28
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(3,4,4-trifluorobut-3-enylsulfonyl)methanone?
The IUPAC name of bis(3,4,4-trifluorobut-3-enylsulfonyl)methanone (CID 175058822) is bis(3,4,4-trifluorobut-3-enylsulfonyl)methanone.
What is the SMILES notation for bis(3,4,4-trifluorobut-3-enylsulfonyl)methanone?
The canonical SMILES for bis(3,4,4-trifluorobut-3-enylsulfonyl)methanone is O=C(S(=O)(=O)CCC(F)=C(F)F)S(=O)(=O)CCC(F)=C(F)F.
What is the InChIKey of bis(3,4,4-trifluorobut-3-enylsulfonyl)methanone?
The InChIKey is DEYGNPIRZBKKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F6O5S2/c10-5(7(12)13)1-3-21(17,18)9(16)22(19,20)4-2-6(11)8(14)15/h1-4H2.
What are the key properties of bis(3,4,4-trifluorobut-3-enylsulfonyl)methanone?
bis(3,4,4-trifluorobut-3-enylsulfonyl)methanone has a molecular weight of 374.28 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,4,4-trifluorobut-3-enylsulfonyl)methanone is sourced from PubChem (CID 175058822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).