3-fluoro-2,2-dimethylpropane-1-sulfonic acid

C5H11FO3S — CID 87154558

IUPAC3-fluoro-2,2-dimethylpropane-1-sulfonic acid
SMILESCC(C)(CF)CS(=O)(=O)O
InChIInChI=1S/C5H11FO3S/c1-5(2,3-6)4-10(7,8)9/h3-4H2,1-2H3,(H,7,8,9)
InChIKeyUHHNMMVHOFHUAH-UHFFFAOYSA-N
MW170.20 g/mol
LogP0.87
Rot. Bonds3

About 3-fluoro-2,2-dimethylpropane-1-sulfonic acid

3-fluoro-2,2-dimethylpropane-1-sulfonic acid (PubChem CID 87154558) has the molecular formula C5H11FO3S and a molecular weight of 170.20 g/mol. Its IUPAC name is 3-fluoro-2,2-dimethylpropane-1-sulfonic acid.

Molecular Properties

Compound Name3-fluoro-2,2-dimethylpropane-1-sulfonic acid
PubChem CID87154558
Molecular FormulaC5H11FO3S
Molecular Weight170.20 g/mol
Exact Mass170.04
IUPAC Name3-fluoro-2,2-dimethylpropane-1-sulfonic acid
SMILESCC(C)(CF)CS(=O)(=O)O
InChIInChI=1S/C5H11FO3S/c1-5(2,3-6)4-10(7,8)9/h3-4H2,1-2H3,(H,7,8,9)
InChIKeyUHHNMMVHOFHUAH-UHFFFAOYSA-N
XLogP0.87
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.20
LogP ≤ 50.87
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-Butanesulfonic acid
CID 49935
2-Butanesulfonic acid
CID 3014952
2,2-Dimethyl-1-propanesulfonic acid
CID 409759
2-Fluoro-2-methylpropane-1-sulfonyl chloride
CID 126688674
(2r)-Butane-2-Sulfonate
CID 46398806
2-methylpropane-1-sulfonic Acid
CID 6455792
3-Fluoro-2,2-dimethylpropane-1-sulfonyl chloride
CID 84661777
4-Fluorobutane-1-sulfonic acid
CID 3029314
1-Fluoropropane-1-sulfonic acid
CID 19070317
1-Fluorobutane-1-sulfonic acid
CID 19884305
5-Fluoropentane-1-sulfonic acid
CID 20976711
1-Fluorobutane-1-sulfinic acid
CID 21652942

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2,2-dimethylpropane-1-sulfonic acid?
The IUPAC name of 3-fluoro-2,2-dimethylpropane-1-sulfonic acid (CID 87154558) is 3-fluoro-2,2-dimethylpropane-1-sulfonic acid.
What is the SMILES notation for 3-fluoro-2,2-dimethylpropane-1-sulfonic acid?
The canonical SMILES for 3-fluoro-2,2-dimethylpropane-1-sulfonic acid is CC(C)(CF)CS(=O)(=O)O.
What is the InChIKey of 3-fluoro-2,2-dimethylpropane-1-sulfonic acid?
The InChIKey is UHHNMMVHOFHUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11FO3S/c1-5(2,3-6)4-10(7,8)9/h3-4H2,1-2H3,(H,7,8,9).
What are the key properties of 3-fluoro-2,2-dimethylpropane-1-sulfonic acid?
3-fluoro-2,2-dimethylpropane-1-sulfonic acid has a molecular weight of 170.20 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2,2-dimethylpropane-1-sulfonic acid is sourced from PubChem (CID 87154558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).