1,1-difluoro-3,3-dimethylbutane-1-sulfonic acid

C6H12F2O3S — CID 88894096

IUPAC1,1-difluoro-3,3-dimethylbutane-1-sulfonic acid
SMILESCC(C)(C)CC(F)(F)S(=O)(=O)O
InChIInChI=1S/C6H12F2O3S/c1-5(2,3)4-6(7,8)12(9,10)11/h4H2,1-3H3,(H,9,10,11)
InChIKeyRVDPMEXQSLMRAA-UHFFFAOYSA-N
MW202.22 g/mol
LogP1.90
Rot. Bonds2

About 1,1-difluoro-3,3-dimethylbutane-1-sulfonic acid

1,1-difluoro-3,3-dimethylbutane-1-sulfonic acid (PubChem CID 88894096) has the molecular formula C6H12F2O3S and a molecular weight of 202.22 g/mol. Its IUPAC name is 1,1-difluoro-3,3-dimethylbutane-1-sulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-3,3-dimethylbutane-1-sulfonic acid
PubChem CID88894096
Molecular FormulaC6H12F2O3S
Molecular Weight202.22 g/mol
Exact Mass202.05
IUPAC Name1,1-difluoro-3,3-dimethylbutane-1-sulfonic acid
SMILESCC(C)(C)CC(F)(F)S(=O)(=O)O
InChIInChI=1S/C6H12F2O3S/c1-5(2,3)4-6(7,8)12(9,10)11/h4H2,1-3H3,(H,9,10,11)
InChIKeyRVDPMEXQSLMRAA-UHFFFAOYSA-N
XLogP1.90
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.22
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-Trifluoro-2-(trifluoromethyl)butane-2-sulfonic acid
CID 21946948
1,1-Difluorobutane-1-sulfonic acid
CID 21946970
1,1-Difluoro-2-methylpropane-1-sulfonic acid
CID 87127841
1,1,1-Trifluoro-2-methylpropane-2-sulfonic acid
CID 87127927
4-Fluoro-3,3-dimethylbutane-1-sulfonic acid
CID 87154664
1-Fluoro-3,3-dimethylbutane-2-sulfonic acid
CID 87154665
1,1-Difluoro-2,2-dimethylpropane-1-sulfonic acid
CID 87154751
1,1,1,2-Tetrafluoro-3,3-dimethylbutane-2-sulfonic acid
CID 87155530
4,4,4-Trifluoro-3,3-bis(trifluoromethyl)butane-2-sulfonic acid
CID 87155531
1,1,2-Trifluoro-2-methylpropane-1-sulfonic acid
CID 87672027
1,1-Difluoro-2-methylpropane-2-sulfonic acid
CID 89144616
1,1-Difluoro-2,2-dimethylbutane-1-sulfonic acid
CID 89457679

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-3,3-dimethylbutane-1-sulfonic acid?
The IUPAC name of 1,1-difluoro-3,3-dimethylbutane-1-sulfonic acid (CID 88894096) is 1,1-difluoro-3,3-dimethylbutane-1-sulfonic acid.
What is the SMILES notation for 1,1-difluoro-3,3-dimethylbutane-1-sulfonic acid?
The canonical SMILES for 1,1-difluoro-3,3-dimethylbutane-1-sulfonic acid is CC(C)(C)CC(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-3,3-dimethylbutane-1-sulfonic acid?
The InChIKey is RVDPMEXQSLMRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F2O3S/c1-5(2,3)4-6(7,8)12(9,10)11/h4H2,1-3H3,(H,9,10,11).
What are the key properties of 1,1-difluoro-3,3-dimethylbutane-1-sulfonic acid?
1,1-difluoro-3,3-dimethylbutane-1-sulfonic acid has a molecular weight of 202.22 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-3,3-dimethylbutane-1-sulfonic acid is sourced from PubChem (CID 88894096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).