(2R)-3-hydroxy-3-methyl-2-methylsulfonylbutanoate

C6H11O5S- — CID 2048197

IUPAC(2R)-3-hydroxy-3-methyl-2-methylsulfonylbutanoate
SMILESCC(C)(O)[C@H](C(=O)[O-])S(C)(=O)=O
InChIInChI=1S/C6H12O5S/c1-6(2,9)4(5(7)8)12(3,10)11/h4,9H,1-3H3,(H,7,8)/p-1/t4-/m0/s1
InChIKeyIILKCOLPQCSYAQ-BYPYZUCNSA-M
MW195.22 g/mol
LogP-2.08
Rot. Bonds3

About (2R)-3-hydroxy-3-methyl-2-methylsulfonylbutanoate

(2R)-3-hydroxy-3-methyl-2-methylsulfonylbutanoate (PubChem CID 2048197) has the molecular formula C6H11O5S- and a molecular weight of 195.22 g/mol. Its IUPAC name is (2R)-3-hydroxy-3-methyl-2-methylsulfonylbutanoate.

Molecular Properties

Compound Name(2R)-3-hydroxy-3-methyl-2-methylsulfonylbutanoate
PubChem CID2048197
Molecular FormulaC6H11O5S-
Molecular Weight195.22 g/mol
Exact Mass195.03
IUPAC Name(2R)-3-hydroxy-3-methyl-2-methylsulfonylbutanoate
SMILESCC(C)(O)[C@H](C(=O)[O-])S(C)(=O)=O
InChIInChI=1S/C6H12O5S/c1-6(2,9)4(5(7)8)12(3,10)11/h4,9H,1-3H3,(H,7,8)/p-1/t4-/m0/s1
InChIKeyIILKCOLPQCSYAQ-BYPYZUCNSA-M
XLogP-2.08
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 5-2.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 18409059
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CID 18712752
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CID 20769658
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CID 21296741
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CID 22943512
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CID 58214360
CID 58214360
CID 59936566
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CID 84110622
CID 84110622

Frequently Asked Questions

What is the IUPAC name of (2R)-3-hydroxy-3-methyl-2-methylsulfonylbutanoate?
The IUPAC name of (2R)-3-hydroxy-3-methyl-2-methylsulfonylbutanoate (CID 2048197) is (2R)-3-hydroxy-3-methyl-2-methylsulfonylbutanoate.
What is the SMILES notation for (2R)-3-hydroxy-3-methyl-2-methylsulfonylbutanoate?
The canonical SMILES for (2R)-3-hydroxy-3-methyl-2-methylsulfonylbutanoate is CC(C)(O)[C@H](C(=O)[O-])S(C)(=O)=O.
What is the InChIKey of (2R)-3-hydroxy-3-methyl-2-methylsulfonylbutanoate?
The InChIKey is IILKCOLPQCSYAQ-BYPYZUCNSA-M. The full InChI is InChI=1S/C6H12O5S/c1-6(2,9)4(5(7)8)12(3,10)11/h4,9H,1-3H3,(H,7,8)/p-1/t4-/m0/s1.
What are the key properties of (2R)-3-hydroxy-3-methyl-2-methylsulfonylbutanoate?
(2R)-3-hydroxy-3-methyl-2-methylsulfonylbutanoate has a molecular weight of 195.22 g/mol, XLogP of -2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-hydroxy-3-methyl-2-methylsulfonylbutanoate is sourced from PubChem (CID 2048197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).