sodium 2-methylsulfonylsulfanylethanesulfonate

C3H7NaO5S3 — CID 3509088

IUPACsodium 2-methylsulfonylsulfanylethanesulfonate
SMILESCS(=O)(=O)SCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C3H8O5S3.Na/c1-10(4,5)9-2-3-11(6,7)8;/h2-3H2,1H3,(H,6,7,8);/q;+1/p-1
InChIKeyNZSYKLNULKPWIX-UHFFFAOYSA-M
MW242.27 g/mol
LogP-3.77
Rot. Bonds4

About sodium 2-methylsulfonylsulfanylethanesulfonate

sodium 2-methylsulfonylsulfanylethanesulfonate (PubChem CID 3509088) has the molecular formula C3H7NaO5S3 and a molecular weight of 242.27 g/mol. Its IUPAC name is sodium 2-methylsulfonylsulfanylethanesulfonate.

Molecular Properties

Compound Namesodium 2-methylsulfonylsulfanylethanesulfonate
PubChem CID3509088
Molecular FormulaC3H7NaO5S3
Molecular Weight242.27 g/mol
Exact Mass241.94
IUPAC Namesodium 2-methylsulfonylsulfanylethanesulfonate
SMILESCS(=O)(=O)SCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C3H8O5S3.Na/c1-10(4,5)9-2-3-11(6,7)8;/h2-3H2,1H3,(H,6,7,8);/q;+1/p-1
InChIKeyNZSYKLNULKPWIX-UHFFFAOYSA-M
XLogP-3.77
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 5-3.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Mesna
CID 23662354
Sodium 1,2-Ethanedisulfonate
CID 79220
Eprodisate Disodium
CID 6451143
Ethanesulfonate
CID 3717105
Sodium ethanesulphonate
CID 4192170
Ethanedisulfonate
CID 3647008
Sodium propanesulphonate
CID 4319363
1-Methylsulfanylsulfonylethane
CID 485593
1,2-Ethanedisulfonic acid, calcium salt (1:1)
CID 201029
Ethanesulfonic anhydride
CID 13982209
Sodium (ethanesulfonyl)sulfanide
CID 23677318
Ethanesulfonic acid sodium salt monohydrate
CID 23680479

Frequently Asked Questions

What is the IUPAC name of sodium 2-methylsulfonylsulfanylethanesulfonate?
The IUPAC name of sodium 2-methylsulfonylsulfanylethanesulfonate (CID 3509088) is sodium 2-methylsulfonylsulfanylethanesulfonate.
What is the SMILES notation for sodium 2-methylsulfonylsulfanylethanesulfonate?
The canonical SMILES for sodium 2-methylsulfonylsulfanylethanesulfonate is CS(=O)(=O)SCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-methylsulfonylsulfanylethanesulfonate?
The InChIKey is NZSYKLNULKPWIX-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H8O5S3.Na/c1-10(4,5)9-2-3-11(6,7)8;/h2-3H2,1H3,(H,6,7,8);/q;+1/p-1.
What are the key properties of sodium 2-methylsulfonylsulfanylethanesulfonate?
sodium 2-methylsulfonylsulfanylethanesulfonate has a molecular weight of 242.27 g/mol, XLogP of -3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-methylsulfonylsulfanylethanesulfonate is sourced from PubChem (CID 3509088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).