(2S)-3-acetyloxy-2-methylpropane-1-sulfonic acid

C6H12O5S — CID 10241774

IUPAC(2S)-3-acetyloxy-2-methylpropane-1-sulfonic acid
SMILESCC(=O)OC[C@H](C)CS(=O)(=O)O
InChIInChI=1S/C6H12O5S/c1-5(3-11-6(2)7)4-12(8,9)10/h5H,3-4H2,1-2H3,(H,8,9,10)/t5-/m0/s1
InChIKeyRRJZUJVBCHTEPV-YFKPBYRVSA-N
MW196.22 g/mol
LogP0.07
Rot. Bonds4

About (2S)-3-acetyloxy-2-methylpropane-1-sulfonic acid

(2S)-3-acetyloxy-2-methylpropane-1-sulfonic acid (PubChem CID 10241774) has the molecular formula C6H12O5S and a molecular weight of 196.22 g/mol. Its IUPAC name is (2S)-3-acetyloxy-2-methylpropane-1-sulfonic acid.

Molecular Properties

Compound Name(2S)-3-acetyloxy-2-methylpropane-1-sulfonic acid
PubChem CID10241774
Molecular FormulaC6H12O5S
Molecular Weight196.22 g/mol
Exact Mass196.04
IUPAC Name(2S)-3-acetyloxy-2-methylpropane-1-sulfonic acid
SMILESCC(=O)OC[C@H](C)CS(=O)(=O)O
InChIInChI=1S/C6H12O5S/c1-5(3-11-6(2)7)4-12(8,9)10/h5H,3-4H2,1-2H3,(H,8,9,10)/t5-/m0/s1
InChIKeyRRJZUJVBCHTEPV-YFKPBYRVSA-N
XLogP0.07
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-3-acetyloxy-2-methylpropane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-acetyloxy-2-hydroxypropane-1-sulfonic acid
CID 20821763
3-methoxy-2-methylpropane-1-sulfonic acid
CID 118939015
(5-acetyloxy-2,4-dimethylpentyl) acetate
CID 22951898
[(2R,4R)-5-acetyloxy-2,4-dimethylpentyl] acetate
CID 10680239
2-methylbutyl acetate
CID 90958828
(2S)-2-methyl-3-methylsulfonyloxypropane-1-sulfonic acid
CID 89117976
methane;2-methylbutyl acetate
CID 160631044
2,5-dimethylhexyl acetate
CID 90020662
2-methylpropyl acetate;hydrate
CID 86585368
4-amino-2-methylpentane-1-sulfonic acid
CID 89285888
acetic acid;methanamine;2-methylpropane-1-sulfonic acid
CID 174998027
(4,5,5,5-tetrafluoro-2-methylpentyl) acetate
CID 89380851

Frequently Asked Questions

What is the IUPAC name of (2S)-3-acetyloxy-2-methylpropane-1-sulfonic acid?
The IUPAC name of (2S)-3-acetyloxy-2-methylpropane-1-sulfonic acid (CID 10241774) is (2S)-3-acetyloxy-2-methylpropane-1-sulfonic acid.
What is the SMILES notation for (2S)-3-acetyloxy-2-methylpropane-1-sulfonic acid?
The canonical SMILES for (2S)-3-acetyloxy-2-methylpropane-1-sulfonic acid is CC(=O)OC[C@H](C)CS(=O)(=O)O.
What is the InChIKey of (2S)-3-acetyloxy-2-methylpropane-1-sulfonic acid?
The InChIKey is RRJZUJVBCHTEPV-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H12O5S/c1-5(3-11-6(2)7)4-12(8,9)10/h5H,3-4H2,1-2H3,(H,8,9,10)/t5-/m0/s1.
What are the key properties of (2S)-3-acetyloxy-2-methylpropane-1-sulfonic acid?
(2S)-3-acetyloxy-2-methylpropane-1-sulfonic acid has a molecular weight of 196.22 g/mol, XLogP of 0.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-acetyloxy-2-methylpropane-1-sulfonic acid is sourced from PubChem (CID 10241774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).