2-[(2R)-butan-2-yl]sulfonylacetic acid

C6H12O4S — CID 28744627

IUPAC2-[(2R)-butan-2-yl]sulfonylacetic acid
SMILESCC[C@@H](C)S(=O)(=O)CC(=O)O
InChIInChI=1S/C6H12O4S/c1-3-5(2)11(9,10)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/t5-/m1/s1
InChIKeyCINIKHKFACTWOO-RXMQYKEDSA-N
MW180.22 g/mol
LogP0.28
Rot. Bonds4

About 2-[(2R)-butan-2-yl]sulfonylacetic acid

2-[(2R)-butan-2-yl]sulfonylacetic acid (PubChem CID 28744627) has the molecular formula C6H12O4S and a molecular weight of 180.22 g/mol. Its IUPAC name is 2-[(2R)-butan-2-yl]sulfonylacetic acid.

Molecular Properties

Compound Name2-[(2R)-butan-2-yl]sulfonylacetic acid
PubChem CID28744627
Molecular FormulaC6H12O4S
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Name2-[(2R)-butan-2-yl]sulfonylacetic acid
SMILESCC[C@@H](C)S(=O)(=O)CC(=O)O
InChIInChI=1S/C6H12O4S/c1-3-5(2)11(9,10)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/t5-/m1/s1
InChIKeyCINIKHKFACTWOO-RXMQYKEDSA-N
XLogP0.28
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-butan-2-ylsulfonyl-1-phenylethanone
CID 64643739
2-(1-amino-1-oxobutan-2-yl)sulfonylacetic acid
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3-butan-2-ylsulfonylpropanethioic S-acid
CID 20544799
(2R)-butane-2-sulfonic acid
CID 46398806
(2R)-2-acetamido-3-butan-2-ylsulfonylpropanoic acid
CID 107774907
2-(2-methylpentan-3-ylsulfamoyl)acetic acid
CID 61469735
2-[ethyl(propan-2-yl)sulfamoyl]acetic acid
CID 43265650
2-butan-2-ylsulfonyl-3-methylbutanoic acid
CID 43444428
3-butan-2-ylsulfonyl-2-methylbutanoic acid
CID 79391598
CID 87069248
CID 87069248
2-(butan-2-ylsulfonylmethyl)-3-naphthalen-1-ylprop-2-enoic acid
CID 139679690
1-butan-2-ylsulfonylpentane
CID 159645630

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-butan-2-yl]sulfonylacetic acid?
The IUPAC name of 2-[(2R)-butan-2-yl]sulfonylacetic acid (CID 28744627) is 2-[(2R)-butan-2-yl]sulfonylacetic acid.
What is the SMILES notation for 2-[(2R)-butan-2-yl]sulfonylacetic acid?
The canonical SMILES for 2-[(2R)-butan-2-yl]sulfonylacetic acid is CC[C@@H](C)S(=O)(=O)CC(=O)O.
What is the InChIKey of 2-[(2R)-butan-2-yl]sulfonylacetic acid?
The InChIKey is CINIKHKFACTWOO-RXMQYKEDSA-N. The full InChI is InChI=1S/C6H12O4S/c1-3-5(2)11(9,10)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/t5-/m1/s1.
What are the key properties of 2-[(2R)-butan-2-yl]sulfonylacetic acid?
2-[(2R)-butan-2-yl]sulfonylacetic acid has a molecular weight of 180.22 g/mol, XLogP of 0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-butan-2-yl]sulfonylacetic acid is sourced from PubChem (CID 28744627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).