1,1-difluoro-2-propan-2-yloxypropane-1-sulfonic acid

C6H12F2O4S — CID 129070341

IUPAC1,1-difluoro-2-propan-2-yloxypropane-1-sulfonic acid
SMILESCC(C)OC(C)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C6H12F2O4S/c1-4(2)12-5(3)6(7,8)13(9,10)11/h4-5H,1-3H3,(H,9,10,11)
InChIKeyBDOVAQZBFJGWPD-UHFFFAOYSA-N
MW218.22 g/mol
LogP1.28
Rot. Bonds4

About 1,1-difluoro-2-propan-2-yloxypropane-1-sulfonic acid

1,1-difluoro-2-propan-2-yloxypropane-1-sulfonic acid (PubChem CID 129070341) has the molecular formula C6H12F2O4S and a molecular weight of 218.22 g/mol. Its IUPAC name is 1,1-difluoro-2-propan-2-yloxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-propan-2-yloxypropane-1-sulfonic acid
PubChem CID129070341
Molecular FormulaC6H12F2O4S
Molecular Weight218.22 g/mol
Exact Mass218.04
IUPAC Name1,1-difluoro-2-propan-2-yloxypropane-1-sulfonic acid
SMILESCC(C)OC(C)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C6H12F2O4S/c1-4(2)12-5(3)6(7,8)13(9,10)11/h4-5H,1-3H3,(H,9,10,11)
InChIKeyBDOVAQZBFJGWPD-UHFFFAOYSA-N
XLogP1.28
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 51.28
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-[(2-methylpropan-2-yl)oxy]propane-1-sulfonic acid
CID 89106008
2-chloro-1,1-difluoropropane-1-sulfonic acid
CID 150355629
2-[(4-ethenylphenyl)-hydroxymethoxy]-1,1-difluoropropane-1-sulfonic acid
CID 160872272
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
1,1-difluoro-2-(4-hydroxy-3,5-dimethylbenzoyl)oxypropane-1-sulfonic acid
CID 155323469
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
butane-1,2-diol;bis(trifluoromethanesulfonic acid)
CID 87128154

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-propan-2-yloxypropane-1-sulfonic acid?
The IUPAC name of 1,1-difluoro-2-propan-2-yloxypropane-1-sulfonic acid (CID 129070341) is 1,1-difluoro-2-propan-2-yloxypropane-1-sulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-propan-2-yloxypropane-1-sulfonic acid?
The canonical SMILES for 1,1-difluoro-2-propan-2-yloxypropane-1-sulfonic acid is CC(C)OC(C)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-propan-2-yloxypropane-1-sulfonic acid?
The InChIKey is BDOVAQZBFJGWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F2O4S/c1-4(2)12-5(3)6(7,8)13(9,10)11/h4-5H,1-3H3,(H,9,10,11).
What are the key properties of 1,1-difluoro-2-propan-2-yloxypropane-1-sulfonic acid?
1,1-difluoro-2-propan-2-yloxypropane-1-sulfonic acid has a molecular weight of 218.22 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-propan-2-yloxypropane-1-sulfonic acid is sourced from PubChem (CID 129070341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).