2-methylsulfonylsulfanylethanesulfonic acid

C3H8O5S3 — CID 3509089

IUPAC2-methylsulfonylsulfanylethanesulfonic acid
SMILESCS(=O)(=O)SCCS(=O)(=O)O
InChIInChI=1S/C3H8O5S3/c1-10(4,5)9-2-3-11(6,7)8/h2-3H2,1H3,(H,6,7,8)
InChIKeyMKMHVRVEYYYHKV-UHFFFAOYSA-N
MW220.29 g/mol
LogP-0.43
Rot. Bonds4

About 2-methylsulfonylsulfanylethanesulfonic acid

2-methylsulfonylsulfanylethanesulfonic acid (PubChem CID 3509089) has the molecular formula C3H8O5S3 and a molecular weight of 220.29 g/mol. Its IUPAC name is 2-methylsulfonylsulfanylethanesulfonic acid.

Molecular Properties

Compound Name2-methylsulfonylsulfanylethanesulfonic acid
PubChem CID3509089
Molecular FormulaC3H8O5S3
Molecular Weight220.29 g/mol
Exact Mass219.95
IUPAC Name2-methylsulfonylsulfanylethanesulfonic acid
SMILESCS(=O)(=O)SCCS(=O)(=O)O
InChIInChI=1S/C3H8O5S3/c1-10(4,5)9-2-3-11(6,7)8/h2-3H2,1H3,(H,6,7,8)
InChIKeyMKMHVRVEYYYHKV-UHFFFAOYSA-N
XLogP-0.43
TPSA88.51 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 ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonylsulfanylethanesulfonic acid?
The IUPAC name of 2-methylsulfonylsulfanylethanesulfonic acid (CID 3509089) is 2-methylsulfonylsulfanylethanesulfonic acid.
What is the SMILES notation for 2-methylsulfonylsulfanylethanesulfonic acid?
The canonical SMILES for 2-methylsulfonylsulfanylethanesulfonic acid is CS(=O)(=O)SCCS(=O)(=O)O.
What is the InChIKey of 2-methylsulfonylsulfanylethanesulfonic acid?
The InChIKey is MKMHVRVEYYYHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O5S3/c1-10(4,5)9-2-3-11(6,7)8/h2-3H2,1H3,(H,6,7,8).
What are the key properties of 2-methylsulfonylsulfanylethanesulfonic acid?
2-methylsulfonylsulfanylethanesulfonic acid has a molecular weight of 220.29 g/mol, XLogP of -0.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonylsulfanylethanesulfonic acid is sourced from PubChem (CID 3509089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).