3-ethylsulfonyl-3-methylbutanoic acid

C7H14O4S — CID 18409059

IUPAC3-ethylsulfonyl-3-methylbutanoic acid
SMILESCCS(=O)(=O)C(C)(C)CC(=O)O
InChIInChI=1S/C7H14O4S/c1-4-12(10,11)7(2,3)5-6(8)9/h4-5H2,1-3H3,(H,8,9)
InChIKeyDENZLQMMUYBHEG-UHFFFAOYSA-N
MW194.25 g/mol
LogP0.67
Rot. Bonds4

About 3-ethylsulfonyl-3-methylbutanoic acid

3-ethylsulfonyl-3-methylbutanoic acid (PubChem CID 18409059) has the molecular formula C7H14O4S and a molecular weight of 194.25 g/mol. Its IUPAC name is 3-ethylsulfonyl-3-methylbutanoic acid.

Molecular Properties

Compound Name3-ethylsulfonyl-3-methylbutanoic acid
PubChem CID18409059
Molecular FormulaC7H14O4S
Molecular Weight194.25 g/mol
Exact Mass194.06
IUPAC Name3-ethylsulfonyl-3-methylbutanoic acid
SMILESCCS(=O)(=O)C(C)(C)CC(=O)O
InChIInChI=1S/C7H14O4S/c1-4-12(10,11)7(2,3)5-6(8)9/h4-5H2,1-3H3,(H,8,9)
InChIKeyDENZLQMMUYBHEG-UHFFFAOYSA-N
XLogP0.67
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-3-methylbutanoic acid?
The IUPAC name of 3-ethylsulfonyl-3-methylbutanoic acid (CID 18409059) is 3-ethylsulfonyl-3-methylbutanoic acid.
What is the SMILES notation for 3-ethylsulfonyl-3-methylbutanoic acid?
The canonical SMILES for 3-ethylsulfonyl-3-methylbutanoic acid is CCS(=O)(=O)C(C)(C)CC(=O)O.
What is the InChIKey of 3-ethylsulfonyl-3-methylbutanoic acid?
The InChIKey is DENZLQMMUYBHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4S/c1-4-12(10,11)7(2,3)5-6(8)9/h4-5H2,1-3H3,(H,8,9).
What are the key properties of 3-ethylsulfonyl-3-methylbutanoic acid?
3-ethylsulfonyl-3-methylbutanoic acid has a molecular weight of 194.25 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-3-methylbutanoic acid is sourced from PubChem (CID 18409059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).