4-acetylsulfanyl-1-methoxy-1-oxobutane-2-sulfonic acid

C7H12O6S2 — CID 53247993

IUPAC4-acetylsulfanyl-1-methoxy-1-oxobutane-2-sulfonic acid
SMILESCOC(=O)C(CCSC(C)=O)S(=O)(=O)O
InChIInChI=1S/C7H12O6S2/c1-5(8)14-4-3-6(7(9)13-2)15(10,11)12/h6H,3-4H2,1-2H3,(H,10,11,12)
InChIKeyYMHXJZZNWPSRGW-UHFFFAOYSA-N
MW256.30 g/mol
LogP0.09
Rot. Bonds5

About 4-acetylsulfanyl-1-methoxy-1-oxobutane-2-sulfonic acid

4-acetylsulfanyl-1-methoxy-1-oxobutane-2-sulfonic acid (PubChem CID 53247993) has the molecular formula C7H12O6S2 and a molecular weight of 256.30 g/mol. Its IUPAC name is 4-acetylsulfanyl-1-methoxy-1-oxobutane-2-sulfonic acid.

Molecular Properties

Compound Name4-acetylsulfanyl-1-methoxy-1-oxobutane-2-sulfonic acid
PubChem CID53247993
Molecular FormulaC7H12O6S2
Molecular Weight256.30 g/mol
Exact Mass256.01
IUPAC Name4-acetylsulfanyl-1-methoxy-1-oxobutane-2-sulfonic acid
SMILESCOC(=O)C(CCSC(C)=O)S(=O)(=O)O
InChIInChI=1S/C7H12O6S2/c1-5(8)14-4-3-6(7(9)13-2)15(10,11)12/h6H,3-4H2,1-2H3,(H,10,11,12)
InChIKeyYMHXJZZNWPSRGW-UHFFFAOYSA-N
XLogP0.09
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-acetylsulfanyl-1-methoxy-1-oxobutane-2-sulfonic acid?
The IUPAC name of 4-acetylsulfanyl-1-methoxy-1-oxobutane-2-sulfonic acid (CID 53247993) is 4-acetylsulfanyl-1-methoxy-1-oxobutane-2-sulfonic acid.
What is the SMILES notation for 4-acetylsulfanyl-1-methoxy-1-oxobutane-2-sulfonic acid?
The canonical SMILES for 4-acetylsulfanyl-1-methoxy-1-oxobutane-2-sulfonic acid is COC(=O)C(CCSC(C)=O)S(=O)(=O)O.
What is the InChIKey of 4-acetylsulfanyl-1-methoxy-1-oxobutane-2-sulfonic acid?
The InChIKey is YMHXJZZNWPSRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O6S2/c1-5(8)14-4-3-6(7(9)13-2)15(10,11)12/h6H,3-4H2,1-2H3,(H,10,11,12).
What are the key properties of 4-acetylsulfanyl-1-methoxy-1-oxobutane-2-sulfonic acid?
4-acetylsulfanyl-1-methoxy-1-oxobutane-2-sulfonic acid has a molecular weight of 256.30 g/mol, XLogP of 0.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetylsulfanyl-1-methoxy-1-oxobutane-2-sulfonic acid is sourced from PubChem (CID 53247993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).