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

C9H18O4S — CID 79391598

IUPAC3-butan-2-ylsulfonyl-2-methylbutanoic acid
SMILESCCC(C)S(=O)(=O)C(C)C(C)C(=O)O
InChIInChI=1S/C9H18O4S/c1-5-6(2)14(12,13)8(4)7(3)9(10)11/h6-8H,5H2,1-4H3,(H,10,11)
InChIKeySVJYPHBLSBHXLH-UHFFFAOYSA-N
MW222.31 g/mol
LogP1.31
Rot. Bonds5

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

3-butan-2-ylsulfonyl-2-methylbutanoic acid (PubChem CID 79391598) has the molecular formula C9H18O4S and a molecular weight of 222.31 g/mol. Its IUPAC name is 3-butan-2-ylsulfonyl-2-methylbutanoic acid.

Molecular Properties

Compound Name3-butan-2-ylsulfonyl-2-methylbutanoic acid
PubChem CID79391598
Molecular FormulaC9H18O4S
Molecular Weight222.31 g/mol
Exact Mass222.09
IUPAC Name3-butan-2-ylsulfonyl-2-methylbutanoic acid
SMILESCCC(C)S(=O)(=O)C(C)C(C)C(=O)O
InChIInChI=1S/C9H18O4S/c1-5-6(2)14(12,13)8(4)7(3)9(10)11/h6-8H,5H2,1-4H3,(H,10,11)
InChIKeySVJYPHBLSBHXLH-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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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-ylsulfonyl-2-methylbutanoic acid?
The IUPAC name of 3-butan-2-ylsulfonyl-2-methylbutanoic acid (CID 79391598) is 3-butan-2-ylsulfonyl-2-methylbutanoic acid.
What is the SMILES notation for 3-butan-2-ylsulfonyl-2-methylbutanoic acid?
The canonical SMILES for 3-butan-2-ylsulfonyl-2-methylbutanoic acid is CCC(C)S(=O)(=O)C(C)C(C)C(=O)O.
What is the InChIKey of 3-butan-2-ylsulfonyl-2-methylbutanoic acid?
The InChIKey is SVJYPHBLSBHXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4S/c1-5-6(2)14(12,13)8(4)7(3)9(10)11/h6-8H,5H2,1-4H3,(H,10,11).
What are the key properties of 3-butan-2-ylsulfonyl-2-methylbutanoic acid?
3-butan-2-ylsulfonyl-2-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 3-butan-2-ylsulfonyl-2-methylbutanoic acid is sourced from PubChem (CID 79391598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).