2-(3-methoxy-3-oxopropyl)sulfonyl-3-methylbutanoic acid

C9H16O6S — CID 43617846

IUPAC2-(3-methoxy-3-oxopropyl)sulfonyl-3-methylbutanoic acid
SMILESCOC(=O)CCS(=O)(=O)C(C(=O)O)C(C)C
InChIInChI=1S/C9H16O6S/c1-6(2)8(9(11)12)16(13,14)5-4-7(10)15-3/h6,8H,4-5H2,1-3H3,(H,11,12)
InChIKeyYMPASRYEACXTNJ-UHFFFAOYSA-N
MW252.29 g/mol
LogP0.07
Rot. Bonds6

About 2-(3-methoxy-3-oxopropyl)sulfonyl-3-methylbutanoic acid

2-(3-methoxy-3-oxopropyl)sulfonyl-3-methylbutanoic acid (PubChem CID 43617846) has the molecular formula C9H16O6S and a molecular weight of 252.29 g/mol. Its IUPAC name is 2-(3-methoxy-3-oxopropyl)sulfonyl-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(3-methoxy-3-oxopropyl)sulfonyl-3-methylbutanoic acid
PubChem CID43617846
Molecular FormulaC9H16O6S
Molecular Weight252.29 g/mol
Exact Mass252.07
IUPAC Name2-(3-methoxy-3-oxopropyl)sulfonyl-3-methylbutanoic acid
SMILESCOC(=O)CCS(=O)(=O)C(C(=O)O)C(C)C
InChIInChI=1S/C9H16O6S/c1-6(2)8(9(11)12)16(13,14)5-4-7(10)15-3/h6,8H,4-5H2,1-3H3,(H,11,12)
InChIKeyYMPASRYEACXTNJ-UHFFFAOYSA-N
XLogP0.07
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-3-oxopropyl)sulfonyl-3-methylbutanoic acid?
The IUPAC name of 2-(3-methoxy-3-oxopropyl)sulfonyl-3-methylbutanoic acid (CID 43617846) is 2-(3-methoxy-3-oxopropyl)sulfonyl-3-methylbutanoic acid.
What is the SMILES notation for 2-(3-methoxy-3-oxopropyl)sulfonyl-3-methylbutanoic acid?
The canonical SMILES for 2-(3-methoxy-3-oxopropyl)sulfonyl-3-methylbutanoic acid is COC(=O)CCS(=O)(=O)C(C(=O)O)C(C)C.
What is the InChIKey of 2-(3-methoxy-3-oxopropyl)sulfonyl-3-methylbutanoic acid?
The InChIKey is YMPASRYEACXTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O6S/c1-6(2)8(9(11)12)16(13,14)5-4-7(10)15-3/h6,8H,4-5H2,1-3H3,(H,11,12).
What are the key properties of 2-(3-methoxy-3-oxopropyl)sulfonyl-3-methylbutanoic acid?
2-(3-methoxy-3-oxopropyl)sulfonyl-3-methylbutanoic acid has a molecular weight of 252.29 g/mol, XLogP of 0.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-3-oxopropyl)sulfonyl-3-methylbutanoic acid is sourced from PubChem (CID 43617846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).