3-(2,2-Dimethylpropanoyloxy)propane-1-sulfonic acid

C8H16O5S — CID 118517375

IUPAC3-(2,2-dimethylpropanoyloxy)propane-1-sulfonic acid
SMILESCC(C)(C)C(=O)OCCCS(=O)(=O)O
InChIInChI=1S/C8H16O5S/c1-8(2,3)7(9)13-5-4-6-14(10,11)12/h4-6H2,1-3H3,(H,10,11,12)
InChIKeyBXNSSPITLPYUQL-UHFFFAOYSA-N
MW224.28 g/mol
LogP0.80
Rot. Bonds6

About 3-(2,2-Dimethylpropanoyloxy)propane-1-sulfonic acid

3-(2,2-Dimethylpropanoyloxy)propane-1-sulfonic acid (PubChem CID 118517375) has the molecular formula C8H16O5S and a molecular weight of 224.28 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoyloxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2,2-Dimethylpropanoyloxy)propane-1-sulfonic acid
PubChem CID118517375
Molecular FormulaC8H16O5S
Molecular Weight224.28 g/mol
Exact Mass224.07
IUPAC Name3-(2,2-dimethylpropanoyloxy)propane-1-sulfonic acid
SMILESCC(C)(C)C(=O)OCCCS(=O)(=O)O
InChIInChI=1S/C8H16O5S/c1-8(2,3)7(9)13-5-4-6-14(10,11)12/h4-6H2,1-3H3,(H,10,11,12)
InChIKeyBXNSSPITLPYUQL-UHFFFAOYSA-N
XLogP0.80
TPSA89.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity280

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-Methoxy-1-oxo-2-propanesulfonic acid
CID 425518
1-Ethoxy-1-oxo-2-propanesulfonic acid
CID 425520
3-Methoxy-3-oxopropane-1-sulfonic acid
CID 54514420
Ethyl 3-(chlorosulfonyl)-2,2-dimethylpropanoate
CID 24255476
3-(2,2-Dimethylpropanoyloxy)-1,1,1-trifluoropropane-2-sulfonic acid
CID 88597053
2-(2,2-Dimethylpropanoyloxy)-1-fluoroethanesulfonic acid
CID 90268319
1-Fluoro-3-propanoyloxypropane-1-sulfonic acid
CID 118030880
3-(2,2-Dimethylpropanoyloxy)-2-fluoropropane-1-sulfonic acid
CID 122692820
3-(2,2-Dimethylpropanoyloxy)-2,2-difluoropropane-1-sulfonic acid
CID 126663972
2-(2,2-Dimethylpropoxy)-1-fluoro-2-oxoethanesulfonic acid
CID 139525523
2-(2,2-Dimethylpropanoyloxy)-1-fluoropropane-1-sulfonic acid
CID 150061064
2-Isobutoxy-2-oxoethanesulfonic acid
CID 224974

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-Dimethylpropanoyloxy)propane-1-sulfonic acid?
The IUPAC name of 3-(2,2-Dimethylpropanoyloxy)propane-1-sulfonic acid (CID 118517375) is 3-(2,2-dimethylpropanoyloxy)propane-1-sulfonic acid.
What is the SMILES notation for 3-(2,2-Dimethylpropanoyloxy)propane-1-sulfonic acid?
The canonical SMILES for 3-(2,2-Dimethylpropanoyloxy)propane-1-sulfonic acid is CC(C)(C)C(=O)OCCCS(=O)(=O)O.
What is the InChIKey of 3-(2,2-Dimethylpropanoyloxy)propane-1-sulfonic acid?
The InChIKey is BXNSSPITLPYUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O5S/c1-8(2,3)7(9)13-5-4-6-14(10,11)12/h4-6H2,1-3H3,(H,10,11,12).
What are the key properties of 3-(2,2-Dimethylpropanoyloxy)propane-1-sulfonic acid?
3-(2,2-Dimethylpropanoyloxy)propane-1-sulfonic acid has a molecular weight of 224.28 g/mol, XLogP of 0.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-Dimethylpropanoyloxy)propane-1-sulfonic acid is sourced from PubChem (CID 118517375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).