2-(2-hydroxyethylsulfanyl)ethanesulfonate

C4H9O4S2- — CID 122706025

IUPAC2-(2-hydroxyethylsulfanyl)ethanesulfonate
SMILESO=S(=O)([O-])CCSCCO
InChIInChI=1S/C4H10O4S2/c5-1-2-9-3-4-10(6,7)8/h5H,1-4H2,(H,6,7,8)/p-1
InChIKeyRGEIKIHAMPCDGR-UHFFFAOYSA-M
MW185.25 g/mol
LogP-0.74
Rot. Bonds5

About 2-(2-hydroxyethylsulfanyl)ethanesulfonate

2-(2-hydroxyethylsulfanyl)ethanesulfonate (PubChem CID 122706025) has the molecular formula C4H9O4S2- and a molecular weight of 185.25 g/mol. Its IUPAC name is 2-(2-hydroxyethylsulfanyl)ethanesulfonate.

Molecular Properties

Compound Name2-(2-hydroxyethylsulfanyl)ethanesulfonate
PubChem CID122706025
Molecular FormulaC4H9O4S2-
Molecular Weight185.25 g/mol
Exact Mass184.99
IUPAC Name2-(2-hydroxyethylsulfanyl)ethanesulfonate
SMILESO=S(=O)([O-])CCSCCO
InChIInChI=1S/C4H10O4S2/c5-1-2-9-3-4-10(6,7)8/h5H,1-4H2,(H,6,7,8)/p-1
InChIKeyRGEIKIHAMPCDGR-UHFFFAOYSA-M
XLogP-0.74
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 5-0.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2-hydroxyethylsulfanyl)ethanesulfonate?
The IUPAC name of 2-(2-hydroxyethylsulfanyl)ethanesulfonate (CID 122706025) is 2-(2-hydroxyethylsulfanyl)ethanesulfonate.
What is the SMILES notation for 2-(2-hydroxyethylsulfanyl)ethanesulfonate?
The canonical SMILES for 2-(2-hydroxyethylsulfanyl)ethanesulfonate is O=S(=O)([O-])CCSCCO.
What is the InChIKey of 2-(2-hydroxyethylsulfanyl)ethanesulfonate?
The InChIKey is RGEIKIHAMPCDGR-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H10O4S2/c5-1-2-9-3-4-10(6,7)8/h5H,1-4H2,(H,6,7,8)/p-1.
What are the key properties of 2-(2-hydroxyethylsulfanyl)ethanesulfonate?
2-(2-hydroxyethylsulfanyl)ethanesulfonate has a molecular weight of 185.25 g/mol, XLogP of -0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethylsulfanyl)ethanesulfonate is sourced from PubChem (CID 122706025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).