2-acetyloxy-1,1-difluorobutane-1-sulfonic acid

C6H10F2O5S — CID 129070755

IUPAC2-acetyloxy-1,1-difluorobutane-1-sulfonic acid
SMILESCCC(OC(C)=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C6H10F2O5S/c1-3-5(13-4(2)9)6(7,8)14(10,11)12/h5H,3H2,1-2H3,(H,10,11,12)
InChIKeyXTPVFBFJVBDFQR-UHFFFAOYSA-N
MW232.20 g/mol
LogP0.81
Rot. Bonds4

About 2-acetyloxy-1,1-difluorobutane-1-sulfonic acid

2-acetyloxy-1,1-difluorobutane-1-sulfonic acid (PubChem CID 129070755) has the molecular formula C6H10F2O5S and a molecular weight of 232.20 g/mol. Its IUPAC name is 2-acetyloxy-1,1-difluorobutane-1-sulfonic acid.

Molecular Properties

Compound Name2-acetyloxy-1,1-difluorobutane-1-sulfonic acid
PubChem CID129070755
Molecular FormulaC6H10F2O5S
Molecular Weight232.20 g/mol
Exact Mass232.02
IUPAC Name2-acetyloxy-1,1-difluorobutane-1-sulfonic acid
SMILESCCC(OC(C)=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C6H10F2O5S/c1-3-5(13-4(2)9)6(7,8)14(10,11)12/h5H,3H2,1-2H3,(H,10,11,12)
InChIKeyXTPVFBFJVBDFQR-UHFFFAOYSA-N
XLogP0.81
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 50.81
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

1,1,1,2,2-pentafluoropentan-3-yl acetate
CID 154326138
2-acetyloxy-2-alumanyl-1,1-difluoroethanesulfonic acid
CID 162546913
(1-acetyloxy-1,1-dihydroxybutan-2-yl) acetate
CID 21451125
azane;1,1,2-trifluorobutane-1-sulfonic acid
CID 173170473
(2-hydroxy-2-methylhexan-3-yl) acetate
CID 140977252
[(3S,4S)-4,6,6-trihydroxy-4-methylhexan-3-yl] acetate
CID 5287445
(1,1,1-trifluoro-3-methoxypropan-2-yl) acetate
CID 135252232
2-chloro-1,1-difluoropropane-1-sulfonic acid
CID 150355629
2-[2,3-bis(3-hydroxypentan-3-yl)cyclopropanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 163492546
1,1-difluoro-2-propan-2-yloxypropane-1-sulfonic acid
CID 129070341
1,1-difluoro-2-[3-(2-iodo-2-methylpropanoyl)oxy-2-[(2-iodo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonic acid
CID 170015833
2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonic acid
CID 58364088

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-1,1-difluorobutane-1-sulfonic acid?
The IUPAC name of 2-acetyloxy-1,1-difluorobutane-1-sulfonic acid (CID 129070755) is 2-acetyloxy-1,1-difluorobutane-1-sulfonic acid.
What is the SMILES notation for 2-acetyloxy-1,1-difluorobutane-1-sulfonic acid?
The canonical SMILES for 2-acetyloxy-1,1-difluorobutane-1-sulfonic acid is CCC(OC(C)=O)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-acetyloxy-1,1-difluorobutane-1-sulfonic acid?
The InChIKey is XTPVFBFJVBDFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F2O5S/c1-3-5(13-4(2)9)6(7,8)14(10,11)12/h5H,3H2,1-2H3,(H,10,11,12).
What are the key properties of 2-acetyloxy-1,1-difluorobutane-1-sulfonic acid?
2-acetyloxy-1,1-difluorobutane-1-sulfonic acid has a molecular weight of 232.20 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-1,1-difluorobutane-1-sulfonic acid is sourced from PubChem (CID 129070755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).