3-methyl-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)but-2-ene

C9H9F9O2S — CID 12905479

IUPAC3-methyl-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)but-2-ene
SMILESCC(C)=CCS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H9F9O2S/c1-5(2)3-4-21(19,20)9(17,18)7(12,13)6(10,11)8(14,15)16/h3H,4H2,1-2H3
InChIKeyQMQGEZZXBOVHRB-UHFFFAOYSA-N
MW352.22 g/mol
LogP3.79
Rot. Bonds5

About 3-methyl-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)but-2-ene

3-methyl-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)but-2-ene (PubChem CID 12905479) has the molecular formula C9H9F9O2S and a molecular weight of 352.22 g/mol. Its IUPAC name is 3-methyl-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)but-2-ene.

Molecular Properties

Compound Name3-methyl-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)but-2-ene
PubChem CID12905479
Molecular FormulaC9H9F9O2S
Molecular Weight352.22 g/mol
Exact Mass352.02
IUPAC Name3-methyl-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)but-2-ene
SMILESCC(C)=CCS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H9F9O2S/c1-5(2)3-4-21(19,20)9(17,18)7(12,13)6(10,11)8(14,15)16/h3H,4H2,1-2H3
InChIKeyQMQGEZZXBOVHRB-UHFFFAOYSA-N
XLogP3.79
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.22
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)but-2-ene?
The IUPAC name of 3-methyl-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)but-2-ene (CID 12905479) is 3-methyl-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)but-2-ene.
What is the SMILES notation for 3-methyl-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)but-2-ene?
The canonical SMILES for 3-methyl-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)but-2-ene is CC(C)=CCS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-methyl-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)but-2-ene?
The InChIKey is QMQGEZZXBOVHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F9O2S/c1-5(2)3-4-21(19,20)9(17,18)7(12,13)6(10,11)8(14,15)16/h3H,4H2,1-2H3.
What are the key properties of 3-methyl-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)but-2-ene?
3-methyl-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)but-2-ene has a molecular weight of 352.22 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)but-2-ene is sourced from PubChem (CID 12905479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).