(2S)-2-methyl-3-methylsulfonyloxypropane-1-sulfonic acid

C5H12O6S2 — CID 89117976

IUPAC(2S)-2-methyl-3-methylsulfonyloxypropane-1-sulfonic acid
SMILESC[C@@H](COS(C)(=O)=O)CS(=O)(=O)O
InChIInChI=1S/C5H12O6S2/c1-5(4-13(8,9)10)3-11-12(2,6)7/h5H,3-4H2,1-2H3,(H,8,9,10)/t5-/m0/s1
InChIKeyZJBQOBYCUATSIV-YFKPBYRVSA-N
MW232.28 g/mol
LogP-0.51
Rot. Bonds5

About (2S)-2-methyl-3-methylsulfonyloxypropane-1-sulfonic acid

(2S)-2-methyl-3-methylsulfonyloxypropane-1-sulfonic acid (PubChem CID 89117976) has the molecular formula C5H12O6S2 and a molecular weight of 232.28 g/mol. Its IUPAC name is (2S)-2-methyl-3-methylsulfonyloxypropane-1-sulfonic acid.

Molecular Properties

Compound Name(2S)-2-methyl-3-methylsulfonyloxypropane-1-sulfonic acid
PubChem CID89117976
Molecular FormulaC5H12O6S2
Molecular Weight232.28 g/mol
Exact Mass232.01
IUPAC Name(2S)-2-methyl-3-methylsulfonyloxypropane-1-sulfonic acid
SMILESC[C@@H](COS(C)(=O)=O)CS(=O)(=O)O
InChIInChI=1S/C5H12O6S2/c1-5(4-13(8,9)10)3-11-12(2,6)7/h5H,3-4H2,1-2H3,(H,8,9,10)/t5-/m0/s1
InChIKeyZJBQOBYCUATSIV-YFKPBYRVSA-N
XLogP-0.51
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-3-methylsulfonyloxypropane-1-sulfonic acid?
The IUPAC name of (2S)-2-methyl-3-methylsulfonyloxypropane-1-sulfonic acid (CID 89117976) is (2S)-2-methyl-3-methylsulfonyloxypropane-1-sulfonic acid.
What is the SMILES notation for (2S)-2-methyl-3-methylsulfonyloxypropane-1-sulfonic acid?
The canonical SMILES for (2S)-2-methyl-3-methylsulfonyloxypropane-1-sulfonic acid is C[C@@H](COS(C)(=O)=O)CS(=O)(=O)O.
What is the InChIKey of (2S)-2-methyl-3-methylsulfonyloxypropane-1-sulfonic acid?
The InChIKey is ZJBQOBYCUATSIV-YFKPBYRVSA-N. The full InChI is InChI=1S/C5H12O6S2/c1-5(4-13(8,9)10)3-11-12(2,6)7/h5H,3-4H2,1-2H3,(H,8,9,10)/t5-/m0/s1.
What are the key properties of (2S)-2-methyl-3-methylsulfonyloxypropane-1-sulfonic acid?
(2S)-2-methyl-3-methylsulfonyloxypropane-1-sulfonic acid has a molecular weight of 232.28 g/mol, XLogP of -0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-3-methylsulfonyloxypropane-1-sulfonic acid is sourced from PubChem (CID 89117976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).