3-methyl-2-propylsulfonylbutanoic acid

C8H16O4S — CID 43444488

IUPAC3-methyl-2-propylsulfonylbutanoic acid
SMILESCCCS(=O)(=O)C(C(=O)O)C(C)C
InChIInChI=1S/C8H16O4S/c1-4-5-13(11,12)7(6(2)3)8(9)10/h6-7H,4-5H2,1-3H3,(H,9,10)
InChIKeyWAJWHKFYKUIXNS-UHFFFAOYSA-N
MW208.28 g/mol
LogP0.92
Rot. Bonds5

About 3-methyl-2-propylsulfonylbutanoic acid

3-methyl-2-propylsulfonylbutanoic acid (PubChem CID 43444488) has the molecular formula C8H16O4S and a molecular weight of 208.28 g/mol. Its IUPAC name is 3-methyl-2-propylsulfonylbutanoic acid.

Molecular Properties

Compound Name3-methyl-2-propylsulfonylbutanoic acid
PubChem CID43444488
Molecular FormulaC8H16O4S
Molecular Weight208.28 g/mol
Exact Mass208.08
IUPAC Name3-methyl-2-propylsulfonylbutanoic acid
SMILESCCCS(=O)(=O)C(C(=O)O)C(C)C
InChIInChI=1S/C8H16O4S/c1-4-5-13(11,12)7(6(2)3)8(9)10/h6-7H,4-5H2,1-3H3,(H,9,10)
InChIKeyWAJWHKFYKUIXNS-UHFFFAOYSA-N
XLogP0.92
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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-propylsulfonylbutanoic acid?
The IUPAC name of 3-methyl-2-propylsulfonylbutanoic acid (CID 43444488) is 3-methyl-2-propylsulfonylbutanoic acid.
What is the SMILES notation for 3-methyl-2-propylsulfonylbutanoic acid?
The canonical SMILES for 3-methyl-2-propylsulfonylbutanoic acid is CCCS(=O)(=O)C(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-propylsulfonylbutanoic acid?
The InChIKey is WAJWHKFYKUIXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4S/c1-4-5-13(11,12)7(6(2)3)8(9)10/h6-7H,4-5H2,1-3H3,(H,9,10).
What are the key properties of 3-methyl-2-propylsulfonylbutanoic acid?
3-methyl-2-propylsulfonylbutanoic acid has a molecular weight of 208.28 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-propylsulfonylbutanoic acid is sourced from PubChem (CID 43444488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).