4-fluoro-3,3-dimethylbutane-1-sulfonic acid

C6H13FO3S — CID 87154664

IUPAC4-fluoro-3,3-dimethylbutane-1-sulfonic acid
SMILESCC(C)(CF)CCS(=O)(=O)O
InChIInChI=1S/C6H13FO3S/c1-6(2,5-7)3-4-11(8,9)10/h3-5H2,1-2H3,(H,8,9,10)
InChIKeyDUILHSQTLIJYGI-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.26
Rot. Bonds4

About 4-fluoro-3,3-dimethylbutane-1-sulfonic acid

4-fluoro-3,3-dimethylbutane-1-sulfonic acid (PubChem CID 87154664) has the molecular formula C6H13FO3S and a molecular weight of 184.23 g/mol. Its IUPAC name is 4-fluoro-3,3-dimethylbutane-1-sulfonic acid.

Molecular Properties

Compound Name4-fluoro-3,3-dimethylbutane-1-sulfonic acid
PubChem CID87154664
Molecular FormulaC6H13FO3S
Molecular Weight184.23 g/mol
Exact Mass184.06
IUPAC Name4-fluoro-3,3-dimethylbutane-1-sulfonic acid
SMILESCC(C)(CF)CCS(=O)(=O)O
InChIInChI=1S/C6H13FO3S/c1-6(2,5-7)3-4-11(8,9)10/h3-5H2,1-2H3,(H,8,9,10)
InChIKeyDUILHSQTLIJYGI-UHFFFAOYSA-N
XLogP1.26
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.26
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

2,2-Dimethyl-1-propanesulfonic acid
CID 409759
3,3-Dimethylbutane-1-sulfonyl fluoride
CID 54593040
1-Fluorobutane-1-sulfonic acid
CID 19884305
3-Fluoro-2-methylpropane-1-sulfonic acid
CID 87118950
3-Fluoro-2,2-dimethylpropane-1-sulfonic acid
CID 87154558
1-Fluoro-3,3-dimethylbutane-2-sulfonic acid
CID 87154665
4-Fluoro-3-methylbutane-2-sulfonic acid
CID 87154711
3-Fluoro-3-methylbutane-1-sulfonic acid
CID 87154712
4-Fluoro-3-methylbutane-1-sulfonic acid
CID 87154713
4-Fluorobutane-2-sulfonic acid
CID 87155061
4,4,4-Trifluoro-3,3-bis(trifluoromethyl)butane-2-sulfonic acid
CID 87155531
3-Fluorobutane-2-sulfonic acid
CID 87155552

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3,3-dimethylbutane-1-sulfonic acid?
The IUPAC name of 4-fluoro-3,3-dimethylbutane-1-sulfonic acid (CID 87154664) is 4-fluoro-3,3-dimethylbutane-1-sulfonic acid.
What is the SMILES notation for 4-fluoro-3,3-dimethylbutane-1-sulfonic acid?
The canonical SMILES for 4-fluoro-3,3-dimethylbutane-1-sulfonic acid is CC(C)(CF)CCS(=O)(=O)O.
What is the InChIKey of 4-fluoro-3,3-dimethylbutane-1-sulfonic acid?
The InChIKey is DUILHSQTLIJYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13FO3S/c1-6(2,5-7)3-4-11(8,9)10/h3-5H2,1-2H3,(H,8,9,10).
What are the key properties of 4-fluoro-3,3-dimethylbutane-1-sulfonic acid?
4-fluoro-3,3-dimethylbutane-1-sulfonic acid has a molecular weight of 184.23 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3,3-dimethylbutane-1-sulfonic acid is sourced from PubChem (CID 87154664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).