sodium 2-methylsulfanylsulfonylethanesulfonate

C3H7NaO5S3 — CID 23688468

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

About sodium 2-methylsulfanylsulfonylethanesulfonate

sodium 2-methylsulfanylsulfonylethanesulfonate (PubChem CID 23688468) has the molecular formula C3H7NaO5S3 and a molecular weight of 242.27 g/mol. Its IUPAC name is sodium 2-methylsulfanylsulfonylethanesulfonate.

Molecular Properties

Compound Namesodium 2-methylsulfanylsulfonylethanesulfonate
PubChem CID23688468
Molecular FormulaC3H7NaO5S3
Molecular Weight242.27 g/mol
Exact Mass241.94
IUPAC Namesodium 2-methylsulfanylsulfonylethanesulfonate
SMILESCSS(=O)(=O)CCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C3H8O5S3.Na/c1-9-11(7,8)3-2-10(4,5)6;/h2-3H2,1H3,(H,4,5,6);/q;+1/p-1
InChIKeyONSHWRYIJNFSRL-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'}

Analyze sodium 2-methylsulfanylsulfonylethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-methylsulfanylsulfonylethanesulfonate?
The IUPAC name of sodium 2-methylsulfanylsulfonylethanesulfonate (CID 23688468) is sodium 2-methylsulfanylsulfonylethanesulfonate.
What is the SMILES notation for sodium 2-methylsulfanylsulfonylethanesulfonate?
The canonical SMILES for sodium 2-methylsulfanylsulfonylethanesulfonate is CSS(=O)(=O)CCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-methylsulfanylsulfonylethanesulfonate?
The InChIKey is ONSHWRYIJNFSRL-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H8O5S3.Na/c1-9-11(7,8)3-2-10(4,5)6;/h2-3H2,1H3,(H,4,5,6);/q;+1/p-1.
What are the key properties of sodium 2-methylsulfanylsulfonylethanesulfonate?
sodium 2-methylsulfanylsulfonylethanesulfonate 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-methylsulfanylsulfonylethanesulfonate is sourced from PubChem (CID 23688468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).