2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonic acid

C14H18F2O5S — CID 58364088

IUPAC2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonic acid
SMILESCCC(C)c1ccc(C(=O)OC(C)C(F)(F)S(=O)(=O)O)cc1
InChIInChI=1S/C14H18F2O5S/c1-4-9(2)11-5-7-12(8-6-11)13(17)21-10(3)14(15,16)22(18,19)20/h5-10H,4H2,1-3H3,(H,18,19,20)
InChIKeyYQUXCWZQFALOIX-UHFFFAOYSA-N
MW336.36 g/mol
LogP3.23
Rot. Bonds6

About 2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonic acid

2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonic acid (PubChem CID 58364088) has the molecular formula C14H18F2O5S and a molecular weight of 336.36 g/mol. Its IUPAC name is 2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonic acid
PubChem CID58364088
Molecular FormulaC14H18F2O5S
Molecular Weight336.36 g/mol
Exact Mass336.08
IUPAC Name2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonic acid
SMILESCCC(C)c1ccc(C(=O)OC(C)C(F)(F)S(=O)(=O)O)cc1
InChIInChI=1S/C14H18F2O5S/c1-4-9(2)11-5-7-12(8-6-11)13(17)21-10(3)14(15,16)22(18,19)20/h5-10H,4H2,1-3H3,(H,18,19,20)
InChIKeyYQUXCWZQFALOIX-UHFFFAOYSA-N
XLogP3.23
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 53.23
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

2-(4-butan-2-ylphenoxy)-1,1-difluoropropane-1-sulfonic acid
CID 118423882
1,1,3,3,3-pentafluoro-2-[4-(2-methylbutanoyloxy)benzoyl]oxypropane-1-sulfonic acid
CID 118186334
2-(4-butan-2-ylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;triphenylsulfanium
CID 157169705
1,1-difluoro-2-[4-(oxiran-2-ylmethoxy)benzoyl]oxypropane-1-sulfonic acid
CID 165008616
amino 4-butan-2-ylbenzoate
CID 89484351
2-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 58363960
4-butan-2-yl-N-(trifluoromethylsulfonyl)benzamide
CID 135209714
1,1-difluoro-2-(4-hydroxy-3,5-dimethylbenzoyl)oxypropane-1-sulfonic acid
CID 155323469
1,1,3,3,3-pentafluoro-2-(4-fluorobenzoyl)oxypropane-1-sulfonic acid
CID 129070728
1-(4-butan-2-ylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
CID 103309340
2-(4-chlorobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 129070567
5-(4-butan-2-ylbenzoyl)oxy-2,2,3-trifluoropentane-1-sulfonate
CID 176774446

Frequently Asked Questions

What is the IUPAC name of 2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonic acid?
The IUPAC name of 2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonic acid (CID 58364088) is 2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonic acid?
The canonical SMILES for 2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonic acid is CCC(C)c1ccc(C(=O)OC(C)C(F)(F)S(=O)(=O)O)cc1.
What is the InChIKey of 2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonic acid?
The InChIKey is YQUXCWZQFALOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2O5S/c1-4-9(2)11-5-7-12(8-6-11)13(17)21-10(3)14(15,16)22(18,19)20/h5-10H,4H2,1-3H3,(H,18,19,20).
What are the key properties of 2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonic acid?
2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonic acid has a molecular weight of 336.36 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonic acid is sourced from PubChem (CID 58364088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).