3-fluoro-2-methylpropane-1-sulfonic acid

C4H9FO3S — CID 87118950

IUPAC3-fluoro-2-methylpropane-1-sulfonic acid
SMILESCC(CF)CS(=O)(=O)O
InChIInChI=1S/C4H9FO3S/c1-4(2-5)3-9(6,7)8/h4H,2-3H2,1H3,(H,6,7,8)
InChIKeyGSUAKZGLCUWRAC-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.48
Rot. Bonds3

About 3-fluoro-2-methylpropane-1-sulfonic acid

3-fluoro-2-methylpropane-1-sulfonic acid (PubChem CID 87118950) has the molecular formula C4H9FO3S and a molecular weight of 156.18 g/mol. Its IUPAC name is 3-fluoro-2-methylpropane-1-sulfonic acid.

Molecular Properties

Compound Name3-fluoro-2-methylpropane-1-sulfonic acid
PubChem CID87118950
Molecular FormulaC4H9FO3S
Molecular Weight156.18 g/mol
Exact Mass156.03
IUPAC Name3-fluoro-2-methylpropane-1-sulfonic acid
SMILESCC(CF)CS(=O)(=O)O
InChIInChI=1S/C4H9FO3S/c1-4(2-5)3-9(6,7)8/h4H,2-3H2,1H3,(H,6,7,8)
InChIKeyGSUAKZGLCUWRAC-UHFFFAOYSA-N
XLogP0.48
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.48
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
3-Methyl-1-butanesulfonic acid
CID 406989
2-Butanesulfonic acid
CID 3014952
2,2-Dimethyl-1-propanesulfonic acid
CID 409759
2-Methylpropane-1-sulfonyl fluoride
CID 56604709
2-Fluoro-2-methylpropane-1-sulfonyl chloride
CID 126688674
(2r)-Butane-2-Sulfonate
CID 46398806
2-methylpropane-1-sulfonic Acid
CID 6455792
Isobutyl-sulphinic acid
CID 12672760
Isobutylthiosulfonic acid
CID 6913930
Isopropyl-methanesulfonate
CID 22141912
2-Methylpropane-1,3-disulfonic acid
CID 54279752

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-methylpropane-1-sulfonic acid?
The IUPAC name of 3-fluoro-2-methylpropane-1-sulfonic acid (CID 87118950) is 3-fluoro-2-methylpropane-1-sulfonic acid.
What is the SMILES notation for 3-fluoro-2-methylpropane-1-sulfonic acid?
The canonical SMILES for 3-fluoro-2-methylpropane-1-sulfonic acid is CC(CF)CS(=O)(=O)O.
What is the InChIKey of 3-fluoro-2-methylpropane-1-sulfonic acid?
The InChIKey is GSUAKZGLCUWRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9FO3S/c1-4(2-5)3-9(6,7)8/h4H,2-3H2,1H3,(H,6,7,8).
What are the key properties of 3-fluoro-2-methylpropane-1-sulfonic acid?
3-fluoro-2-methylpropane-1-sulfonic acid has a molecular weight of 156.18 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-methylpropane-1-sulfonic acid is sourced from PubChem (CID 87118950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).