3-methyl-2-propan-2-ylsulfonylbutanoic acid

C8H16O4S — CID 58287627

IUPAC3-methyl-2-propan-2-ylsulfonylbutanoic acid
SMILESCC(C)C(C(=O)O)S(=O)(=O)C(C)C
InChIInChI=1S/C8H16O4S/c1-5(2)7(8(9)10)13(11,12)6(3)4/h5-7H,1-4H3,(H,9,10)
InChIKeyYCXAPKHGABEWSZ-UHFFFAOYSA-N
MW208.28 g/mol
LogP0.92
Rot. Bonds4

About 3-methyl-2-propan-2-ylsulfonylbutanoic acid

3-methyl-2-propan-2-ylsulfonylbutanoic acid (PubChem CID 58287627) has the molecular formula C8H16O4S and a molecular weight of 208.28 g/mol. Its IUPAC name is 3-methyl-2-propan-2-ylsulfonylbutanoic acid.

Molecular Properties

Compound Name3-methyl-2-propan-2-ylsulfonylbutanoic acid
PubChem CID58287627
Molecular FormulaC8H16O4S
Molecular Weight208.28 g/mol
Exact Mass208.08
IUPAC Name3-methyl-2-propan-2-ylsulfonylbutanoic acid
SMILESCC(C)C(C(=O)O)S(=O)(=O)C(C)C
InChIInChI=1S/C8H16O4S/c1-5(2)7(8(9)10)13(11,12)6(3)4/h5-7H,1-4H3,(H,9,10)
InChIKeyYCXAPKHGABEWSZ-UHFFFAOYSA-N
XLogP0.92
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-propan-2-ylsulfonylbutanoic acid?
The IUPAC name of 3-methyl-2-propan-2-ylsulfonylbutanoic acid (CID 58287627) is 3-methyl-2-propan-2-ylsulfonylbutanoic acid.
What is the SMILES notation for 3-methyl-2-propan-2-ylsulfonylbutanoic acid?
The canonical SMILES for 3-methyl-2-propan-2-ylsulfonylbutanoic acid is CC(C)C(C(=O)O)S(=O)(=O)C(C)C.
What is the InChIKey of 3-methyl-2-propan-2-ylsulfonylbutanoic acid?
The InChIKey is YCXAPKHGABEWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4S/c1-5(2)7(8(9)10)13(11,12)6(3)4/h5-7H,1-4H3,(H,9,10).
What are the key properties of 3-methyl-2-propan-2-ylsulfonylbutanoic acid?
3-methyl-2-propan-2-ylsulfonylbutanoic acid has a molecular weight of 208.28 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-propan-2-ylsulfonylbutanoic acid is sourced from PubChem (CID 58287627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).