(3-acetylsulfanyl-2-methylpropanoyl)oxymethanesulfonic acid

C7H12O6S2 — CID 54535133

IUPAC(3-acetylsulfanyl-2-methylpropanoyl)oxymethanesulfonic acid
SMILESCC(=O)SCC(C)C(=O)OCS(=O)(=O)O
InChIInChI=1S/C7H12O6S2/c1-5(3-14-6(2)8)7(9)13-4-15(10,11)12/h5H,3-4H2,1-2H3,(H,10,11,12)
InChIKeyYZGAWGDCPJCHIZ-UHFFFAOYSA-N
MW256.30 g/mol
LogP0.29
Rot. Bonds5

About (3-acetylsulfanyl-2-methylpropanoyl)oxymethanesulfonic acid

(3-acetylsulfanyl-2-methylpropanoyl)oxymethanesulfonic acid (PubChem CID 54535133) has the molecular formula C7H12O6S2 and a molecular weight of 256.30 g/mol. Its IUPAC name is (3-acetylsulfanyl-2-methylpropanoyl)oxymethanesulfonic acid.

Molecular Properties

Compound Name(3-acetylsulfanyl-2-methylpropanoyl)oxymethanesulfonic acid
PubChem CID54535133
Molecular FormulaC7H12O6S2
Molecular Weight256.30 g/mol
Exact Mass256.01
IUPAC Name(3-acetylsulfanyl-2-methylpropanoyl)oxymethanesulfonic acid
SMILESCC(=O)SCC(C)C(=O)OCS(=O)(=O)O
InChIInChI=1S/C7H12O6S2/c1-5(3-14-6(2)8)7(9)13-4-15(10,11)12/h5H,3-4H2,1-2H3,(H,10,11,12)
InChIKeyYZGAWGDCPJCHIZ-UHFFFAOYSA-N
XLogP0.29
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 ≤ 50.29
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 (3-acetylsulfanyl-2-methylpropanoyl)oxymethanesulfonic acid?
The IUPAC name of (3-acetylsulfanyl-2-methylpropanoyl)oxymethanesulfonic acid (CID 54535133) is (3-acetylsulfanyl-2-methylpropanoyl)oxymethanesulfonic acid.
What is the SMILES notation for (3-acetylsulfanyl-2-methylpropanoyl)oxymethanesulfonic acid?
The canonical SMILES for (3-acetylsulfanyl-2-methylpropanoyl)oxymethanesulfonic acid is CC(=O)SCC(C)C(=O)OCS(=O)(=O)O.
What is the InChIKey of (3-acetylsulfanyl-2-methylpropanoyl)oxymethanesulfonic acid?
The InChIKey is YZGAWGDCPJCHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O6S2/c1-5(3-14-6(2)8)7(9)13-4-15(10,11)12/h5H,3-4H2,1-2H3,(H,10,11,12).
What are the key properties of (3-acetylsulfanyl-2-methylpropanoyl)oxymethanesulfonic acid?
(3-acetylsulfanyl-2-methylpropanoyl)oxymethanesulfonic acid has a molecular weight of 256.30 g/mol, XLogP of 0.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetylsulfanyl-2-methylpropanoyl)oxymethanesulfonic acid is sourced from PubChem (CID 54535133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).