2-methylsulfonothioyloxyethanesulfonic acid

C3H8O5S3 — CID 44587779

IUPAC2-methylsulfonothioyloxyethanesulfonic acid
SMILESCS(=O)(=S)OCCS(=O)(=O)O
InChIInChI=1S/C3H8O5S3/c1-10(4,9)8-2-3-11(5,6)7/h2-3H2,1H3,(H,5,6,7)
InChIKeyJAWYTSMVJMVAOM-UHFFFAOYSA-N
MW220.29 g/mol
LogP-0.82
Rot. Bonds4

About 2-methylsulfonothioyloxyethanesulfonic acid

2-methylsulfonothioyloxyethanesulfonic acid (PubChem CID 44587779) has the molecular formula C3H8O5S3 and a molecular weight of 220.29 g/mol. Its IUPAC name is 2-methylsulfonothioyloxyethanesulfonic acid.

Molecular Properties

Compound Name2-methylsulfonothioyloxyethanesulfonic acid
PubChem CID44587779
Molecular FormulaC3H8O5S3
Molecular Weight220.29 g/mol
Exact Mass219.95
IUPAC Name2-methylsulfonothioyloxyethanesulfonic acid
SMILESCS(=O)(=S)OCCS(=O)(=O)O
InChIInChI=1S/C3H8O5S3/c1-10(4,9)8-2-3-11(5,6)7/h2-3H2,1H3,(H,5,6,7)
InChIKeyJAWYTSMVJMVAOM-UHFFFAOYSA-N
XLogP-0.82
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 5-0.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonothioyloxyethanesulfonic acid?
The IUPAC name of 2-methylsulfonothioyloxyethanesulfonic acid (CID 44587779) is 2-methylsulfonothioyloxyethanesulfonic acid.
What is the SMILES notation for 2-methylsulfonothioyloxyethanesulfonic acid?
The canonical SMILES for 2-methylsulfonothioyloxyethanesulfonic acid is CS(=O)(=S)OCCS(=O)(=O)O.
What is the InChIKey of 2-methylsulfonothioyloxyethanesulfonic acid?
The InChIKey is JAWYTSMVJMVAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O5S3/c1-10(4,9)8-2-3-11(5,6)7/h2-3H2,1H3,(H,5,6,7).
What are the key properties of 2-methylsulfonothioyloxyethanesulfonic acid?
2-methylsulfonothioyloxyethanesulfonic acid has a molecular weight of 220.29 g/mol, XLogP of -0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonothioyloxyethanesulfonic acid is sourced from PubChem (CID 44587779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).