2-benzoyloxy-1,1-difluoro-3-methylbutane-1-sulfonate

C12H13F2O5S- — CID 170526970

IUPAC2-benzoyloxy-1,1-difluoro-3-methylbutane-1-sulfonate
SMILESCC(C)C(OC(=O)c1ccccc1)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C12H14F2O5S/c1-8(2)10(12(13,14)20(16,17)18)19-11(15)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,16,17,18)/p-1
InChIKeyPGXVXVUNWZRRTH-UHFFFAOYSA-M
MW307.29 g/mol
LogP2.01
Rot. Bonds5

About 2-benzoyloxy-1,1-difluoro-3-methylbutane-1-sulfonate

2-benzoyloxy-1,1-difluoro-3-methylbutane-1-sulfonate (PubChem CID 170526970) has the molecular formula C12H13F2O5S- and a molecular weight of 307.29 g/mol. Its IUPAC name is 2-benzoyloxy-1,1-difluoro-3-methylbutane-1-sulfonate.

Molecular Properties

Compound Name2-benzoyloxy-1,1-difluoro-3-methylbutane-1-sulfonate
PubChem CID170526970
Molecular FormulaC12H13F2O5S-
Molecular Weight307.29 g/mol
Exact Mass307.05
IUPAC Name2-benzoyloxy-1,1-difluoro-3-methylbutane-1-sulfonate
SMILESCC(C)C(OC(=O)c1ccccc1)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C12H14F2O5S/c1-8(2)10(12(13,14)20(16,17)18)19-11(15)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,16,17,18)/p-1
InChIKeyPGXVXVUNWZRRTH-UHFFFAOYSA-M
XLogP2.01
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium
CID 87124121
4,4-bis(trifluoromethylsulfonyl)butan-2-yl benzoate
CID 58195638
3-benzoyloxy-2,2-difluorobutanoic acid
CID 164747020
2-(4-butan-2-ylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;triphenylsulfanium
CID 157169705
[(2R)-4,4-difluoro-2-hydroperoxy-1-hydroxypentan-3-yl] benzoate
CID 89036015
(4-benzoyloxy-2-methyl-4-propylheptan-3-yl) benzoate
CID 142273531
2,2-difluoro-4-methyl-3-(4-nitrobenzoyl)oxypentanoic acid
CID 171599764
1,1,1-trichloropropan-2-yl benzoate
CID 569862
[(2S)-1,1,1-trifluoro-3-oxopropan-2-yl] benzoate
CID 11064283
trifluoromethylsulfonyl benzoate
CID 11064956
(3-benzoyloxy-4-methylpentan-2-yl) benzoate
CID 14043639
1-phenylethyl benzoate
CID 174857426

Frequently Asked Questions

What is the IUPAC name of 2-benzoyloxy-1,1-difluoro-3-methylbutane-1-sulfonate?
The IUPAC name of 2-benzoyloxy-1,1-difluoro-3-methylbutane-1-sulfonate (CID 170526970) is 2-benzoyloxy-1,1-difluoro-3-methylbutane-1-sulfonate.
What is the SMILES notation for 2-benzoyloxy-1,1-difluoro-3-methylbutane-1-sulfonate?
The canonical SMILES for 2-benzoyloxy-1,1-difluoro-3-methylbutane-1-sulfonate is CC(C)C(OC(=O)c1ccccc1)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 2-benzoyloxy-1,1-difluoro-3-methylbutane-1-sulfonate?
The InChIKey is PGXVXVUNWZRRTH-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14F2O5S/c1-8(2)10(12(13,14)20(16,17)18)19-11(15)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,16,17,18)/p-1.
What are the key properties of 2-benzoyloxy-1,1-difluoro-3-methylbutane-1-sulfonate?
2-benzoyloxy-1,1-difluoro-3-methylbutane-1-sulfonate has a molecular weight of 307.29 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyloxy-1,1-difluoro-3-methylbutane-1-sulfonate is sourced from PubChem (CID 170526970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).