2-butan-2-ylsulfonyl-3-methylbutanoic acid

C9H18O4S — CID 43444428

IUPAC2-butan-2-ylsulfonyl-3-methylbutanoic acid
SMILESCCC(C)S(=O)(=O)C(C(=O)O)C(C)C
InChIInChI=1S/C9H18O4S/c1-5-7(4)14(12,13)8(6(2)3)9(10)11/h6-8H,5H2,1-4H3,(H,10,11)
InChIKeyAXBUORXNYRFUFQ-UHFFFAOYSA-N
MW222.31 g/mol
LogP1.31
Rot. Bonds5

About 2-butan-2-ylsulfonyl-3-methylbutanoic acid

2-butan-2-ylsulfonyl-3-methylbutanoic acid (PubChem CID 43444428) has the molecular formula C9H18O4S and a molecular weight of 222.31 g/mol. Its IUPAC name is 2-butan-2-ylsulfonyl-3-methylbutanoic acid.

Molecular Properties

Compound Name2-butan-2-ylsulfonyl-3-methylbutanoic acid
PubChem CID43444428
Molecular FormulaC9H18O4S
Molecular Weight222.31 g/mol
Exact Mass222.09
IUPAC Name2-butan-2-ylsulfonyl-3-methylbutanoic acid
SMILESCCC(C)S(=O)(=O)C(C(=O)O)C(C)C
InChIInChI=1S/C9H18O4S/c1-5-7(4)14(12,13)8(6(2)3)9(10)11/h6-8H,5H2,1-4H3,(H,10,11)
InChIKeyAXBUORXNYRFUFQ-UHFFFAOYSA-N
XLogP1.31
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-butan-2-ylsulfonyl-2-methylbutanoic acid
CID 79391598
2-amino-3-methylpentanoic acid;sulfuric acid
CID 87083473
(2S)-2-aminopropanoic acid;sulfuric acid
CID 56932726
(2R)-butane-2-sulfonic acid
CID 46398806
CID 87069248
CID 87069248
(2S)-2-aminopropanoic acid;propane-1,1-diamine
CID 88729324
2-(ethoxymethylsulfonyl)-3-methylbutanoic acid
CID 105354713
3-methyl-2-nonylsulfonylbutanoic acid
CID 82182851
(2S)-2-amino-3-ethylpentanoic acid
CID 10125066
1-aminopropane-1-sulfonic acid;prop-2-enoic acid
CID 162096316
2-but-3-en-2-ylsulfonylbutane
CID 12672765
2-[(2R)-butan-2-yl]sulfonylacetic acid
CID 28744627

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfonyl-3-methylbutanoic acid?
The IUPAC name of 2-butan-2-ylsulfonyl-3-methylbutanoic acid (CID 43444428) is 2-butan-2-ylsulfonyl-3-methylbutanoic acid.
What is the SMILES notation for 2-butan-2-ylsulfonyl-3-methylbutanoic acid?
The canonical SMILES for 2-butan-2-ylsulfonyl-3-methylbutanoic acid is CCC(C)S(=O)(=O)C(C(=O)O)C(C)C.
What is the InChIKey of 2-butan-2-ylsulfonyl-3-methylbutanoic acid?
The InChIKey is AXBUORXNYRFUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4S/c1-5-7(4)14(12,13)8(6(2)3)9(10)11/h6-8H,5H2,1-4H3,(H,10,11).
What are the key properties of 2-butan-2-ylsulfonyl-3-methylbutanoic acid?
2-butan-2-ylsulfonyl-3-methylbutanoic acid has a molecular weight of 222.31 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfonyl-3-methylbutanoic acid is sourced from PubChem (CID 43444428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).