3-oxo-3-(1,1,1,3,3-pentafluorobutan-2-yloxy)propane-1-sulfonic acid

C7H9F5O5S — CID 167583697

IUPAC3-oxo-3-(1,1,1,3,3-pentafluorobutan-2-yloxy)propane-1-sulfonic acid
SMILESCC(F)(F)C(OC(=O)CCS(=O)(=O)O)C(F)(F)F
InChIInChI=1S/C7H9F5O5S/c1-6(8,9)5(7(10,11)12)17-4(13)2-3-18(14,15)16/h5H,2-3H2,1H3,(H,14,15,16)
InChIKeyMDXVDVUBFHKETK-UHFFFAOYSA-N
MW300.20 g/mol
LogP1.39
Rot. Bonds5

About 3-oxo-3-(1,1,1,3,3-pentafluorobutan-2-yloxy)propane-1-sulfonic acid

3-oxo-3-(1,1,1,3,3-pentafluorobutan-2-yloxy)propane-1-sulfonic acid (PubChem CID 167583697) has the molecular formula C7H9F5O5S and a molecular weight of 300.20 g/mol. Its IUPAC name is 3-oxo-3-(1,1,1,3,3-pentafluorobutan-2-yloxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-oxo-3-(1,1,1,3,3-pentafluorobutan-2-yloxy)propane-1-sulfonic acid
PubChem CID167583697
Molecular FormulaC7H9F5O5S
Molecular Weight300.20 g/mol
Exact Mass300.01
IUPAC Name3-oxo-3-(1,1,1,3,3-pentafluorobutan-2-yloxy)propane-1-sulfonic acid
SMILESCC(F)(F)C(OC(=O)CCS(=O)(=O)O)C(F)(F)F
InChIInChI=1S/C7H9F5O5S/c1-6(8,9)5(7(10,11)12)17-4(13)2-3-18(14,15)16/h5H,2-3H2,1H3,(H,14,15,16)
InChIKeyMDXVDVUBFHKETK-UHFFFAOYSA-N
XLogP1.39
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,1,3,3,3-pentafluoro-2-[6-oxo-6-(1,1,1,3,3-pentafluorobutan-2-yloxy)hexanoyl]oxypropane-1-sulfonic acid
CID 118463316
3,3,3-trifluoro-2-[8-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonylamino)octanoyloxy]propane-1-sulfonic acid
CID 159582779
3,3,3-trifluoro-2-[(E)-4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)but-2-enoyl]oxypropane-1-sulfonic acid
CID 134379851
2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 59503169
3,3,3-trifluoro-2-hexadecanoyloxypropane-1-sulfonic acid
CID 129061685
12-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-(1,1,1-trifluoropropan-2-yl) dodecanedioate
CID 157102228
1,1,1,3,3,3-hexafluoropropan-2-yl 3-methylbutanoate
CID 162592800
CID 157279894
CID 157279894
[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxopropyl] 2-methylbutanoate;rubidium(1+)
CID 59360543
(1,3-dichloro-1,1,3,3-tetrafluoropropan-2-yl) butanoate
CID 53438395
3-(3-formamido-4-methoxy-4-oxobutan-2-yl)oxy-3-oxopropane-1-sulfonic acid
CID 146336175
1-O-[2-[4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethyl] 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) butanedioate
CID 89468015

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-(1,1,1,3,3-pentafluorobutan-2-yloxy)propane-1-sulfonic acid?
The IUPAC name of 3-oxo-3-(1,1,1,3,3-pentafluorobutan-2-yloxy)propane-1-sulfonic acid (CID 167583697) is 3-oxo-3-(1,1,1,3,3-pentafluorobutan-2-yloxy)propane-1-sulfonic acid.
What is the SMILES notation for 3-oxo-3-(1,1,1,3,3-pentafluorobutan-2-yloxy)propane-1-sulfonic acid?
The canonical SMILES for 3-oxo-3-(1,1,1,3,3-pentafluorobutan-2-yloxy)propane-1-sulfonic acid is CC(F)(F)C(OC(=O)CCS(=O)(=O)O)C(F)(F)F.
What is the InChIKey of 3-oxo-3-(1,1,1,3,3-pentafluorobutan-2-yloxy)propane-1-sulfonic acid?
The InChIKey is MDXVDVUBFHKETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F5O5S/c1-6(8,9)5(7(10,11)12)17-4(13)2-3-18(14,15)16/h5H,2-3H2,1H3,(H,14,15,16).
What are the key properties of 3-oxo-3-(1,1,1,3,3-pentafluorobutan-2-yloxy)propane-1-sulfonic acid?
3-oxo-3-(1,1,1,3,3-pentafluorobutan-2-yloxy)propane-1-sulfonic acid has a molecular weight of 300.20 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-(1,1,1,3,3-pentafluorobutan-2-yloxy)propane-1-sulfonic acid is sourced from PubChem (CID 167583697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).