1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]propane-1-sulfonic acid

C7H14F2O4S — CID 89106008

IUPAC1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]propane-1-sulfonic acid
SMILESCC(OC(C)(C)C)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C7H14F2O4S/c1-5(13-6(2,3)4)7(8,9)14(10,11)12/h5H,1-4H3,(H,10,11,12)
InChIKeyCWAQRESUIINOTR-UHFFFAOYSA-N
MW232.25 g/mol
LogP1.67
Rot. Bonds3

About 1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]propane-1-sulfonic acid

1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]propane-1-sulfonic acid (PubChem CID 89106008) has the molecular formula C7H14F2O4S and a molecular weight of 232.25 g/mol. Its IUPAC name is 1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]propane-1-sulfonic acid
PubChem CID89106008
Molecular FormulaC7H14F2O4S
Molecular Weight232.25 g/mol
Exact Mass232.06
IUPAC Name1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]propane-1-sulfonic acid
SMILESCC(OC(C)(C)C)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C7H14F2O4S/c1-5(13-6(2,3)4)7(8,9)14(10,11)12/h5H,1-4H3,(H,10,11,12)
InChIKeyCWAQRESUIINOTR-UHFFFAOYSA-N
XLogP1.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.25
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1-difluoro-2-propan-2-yloxypropane-1-sulfonic acid
CID 129070341
2-chloro-1,1-difluoropropane-1-sulfonic acid
CID 150355629
1,1-difluoro-2-(4-hydroxy-3,5-dimethylbenzoyl)oxypropane-1-sulfonic acid
CID 155323469
1,1-difluoro-2-[3-(2-iodo-2-methylpropanoyl)oxy-2-[(2-iodo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonic acid
CID 170015833
azane;1,1,2-trifluorobutane-1-sulfonic acid
CID 173170473
2-(anthracene-9-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid
CID 88865237
bis(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]sulfanium
CID 157275746
2-(4-butan-2-ylphenoxy)-1,1-difluoropropane-1-sulfonic acid
CID 118423882
2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid
CID 58133236
1-aminoethanol;trifluoromethanesulfonic acid
CID 87298984
2-acetyloxy-1,1-difluorobutane-1-sulfonic acid
CID 129070755
2-[2,3-bis(3-hydroxypentan-3-yl)cyclopropanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 163492546

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]propane-1-sulfonic acid?
The IUPAC name of 1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]propane-1-sulfonic acid (CID 89106008) is 1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]propane-1-sulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]propane-1-sulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]propane-1-sulfonic acid is CC(OC(C)(C)C)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]propane-1-sulfonic acid?
The InChIKey is CWAQRESUIINOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14F2O4S/c1-5(13-6(2,3)4)7(8,9)14(10,11)12/h5H,1-4H3,(H,10,11,12).
What are the key properties of 1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]propane-1-sulfonic acid?
1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]propane-1-sulfonic acid has a molecular weight of 232.25 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]propane-1-sulfonic acid is sourced from PubChem (CID 89106008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).