1,1,1,2,2,3,4,4,4-nonafluoro-3-(trioxidanylsulfanyl)butane

C4HF9O3S — CID 59383760

IUPAC1,1,1,2,2,3,4,4,4-nonafluoro-3-(trioxidanylsulfanyl)butane
SMILESOOOSC(F)(C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C4HF9O3S/c5-1(6,3(8,9)10)2(7,4(11,12)13)17-16-15-14/h14H
InChIKeyLDBYUUCTXGNCLC-UHFFFAOYSA-N
MW300.10 g/mol
LogP3.48
Rot. Bonds4

About 1,1,1,2,2,3,4,4,4-nonafluoro-3-(trioxidanylsulfanyl)butane

1,1,1,2,2,3,4,4,4-nonafluoro-3-(trioxidanylsulfanyl)butane (PubChem CID 59383760) has the molecular formula C4HF9O3S and a molecular weight of 300.10 g/mol. Its IUPAC name is 1,1,1,2,2,3,4,4,4-nonafluoro-3-(trioxidanylsulfanyl)butane.

Molecular Properties

Compound Name1,1,1,2,2,3,4,4,4-nonafluoro-3-(trioxidanylsulfanyl)butane
PubChem CID59383760
Molecular FormulaC4HF9O3S
Molecular Weight300.10 g/mol
Exact Mass299.95
IUPAC Name1,1,1,2,2,3,4,4,4-nonafluoro-3-(trioxidanylsulfanyl)butane
SMILESOOOSC(F)(C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C4HF9O3S/c5-1(6,3(8,9)10)2(7,4(11,12)13)17-16-15-14/h14H
InChIKeyLDBYUUCTXGNCLC-UHFFFAOYSA-N
XLogP3.48
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.10
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[difluoro(trioxidanylsulfanyl)methoxy]-difluoromethanesulfonic acid
CID 58819220
[3,3,3-trifluoro-2-(trifluoromethyl)-2-(trioxidanylsulfanyl)propyl]benzene
CID 58021737
1,1-difluoro-N,N-dimethyl-1-(trioxidanylsulfanyl)methanesulfonamide
CID 59833728
1-adamantylmethyl 2,3,3,4,4,5,5,6,6,6-decafluoro-2-(trioxidanylsulfanyl)hexanoate
CID 140513493
1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonyl-4-piperidin-1-ylpiperidine
CID 89349426
1,1,1,2,2,3,3,3-octafluoropropane
CID 6432
2,3,3,3-tetrafluoro-N-hexyl-2-(trioxidanylsulfanyl)propanamide
CID 20734530
1,1,1,2,3,3,3-heptafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)propane
CID 12642879
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-(trioxidanylsulfanyl)propanoate
CID 20783132
[1-(hydroxymethyl)cyclopentyl]methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 58937250
(3-hydroxy-1-adamantyl)methyl 2,3,3,4,4,5,5,6,6,6-decafluoro-2-(trioxidanylsulfanyl)hexanoate
CID 140525095
2-bicyclo[2.2.1]heptanyl 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate
CID 58881605

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,4,4,4-nonafluoro-3-(trioxidanylsulfanyl)butane?
The IUPAC name of 1,1,1,2,2,3,4,4,4-nonafluoro-3-(trioxidanylsulfanyl)butane (CID 59383760) is 1,1,1,2,2,3,4,4,4-nonafluoro-3-(trioxidanylsulfanyl)butane.
What is the SMILES notation for 1,1,1,2,2,3,4,4,4-nonafluoro-3-(trioxidanylsulfanyl)butane?
The canonical SMILES for 1,1,1,2,2,3,4,4,4-nonafluoro-3-(trioxidanylsulfanyl)butane is OOOSC(F)(C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3,4,4,4-nonafluoro-3-(trioxidanylsulfanyl)butane?
The InChIKey is LDBYUUCTXGNCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HF9O3S/c5-1(6,3(8,9)10)2(7,4(11,12)13)17-16-15-14/h14H.
What are the key properties of 1,1,1,2,2,3,4,4,4-nonafluoro-3-(trioxidanylsulfanyl)butane?
1,1,1,2,2,3,4,4,4-nonafluoro-3-(trioxidanylsulfanyl)butane has a molecular weight of 300.10 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,4,4,4-nonafluoro-3-(trioxidanylsulfanyl)butane is sourced from PubChem (CID 59383760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).