2-(2-ethylsulfanylethoxy)ethanesulfonate

C6H13O4S2- — CID 140919025

IUPAC2-(2-ethylsulfanylethoxy)ethanesulfonate
SMILESCCSCCOCCS(=O)(=O)[O-]
InChIInChI=1S/C6H14O4S2/c1-2-11-5-3-10-4-6-12(7,8)9/h2-6H2,1H3,(H,7,8,9)/p-1
InChIKeyRRIJDOZBSQTRGU-UHFFFAOYSA-M
MW213.30 g/mol
LogP0.30
Rot. Bonds7

About 2-(2-ethylsulfanylethoxy)ethanesulfonate

2-(2-ethylsulfanylethoxy)ethanesulfonate (PubChem CID 140919025) has the molecular formula C6H13O4S2- and a molecular weight of 213.30 g/mol. Its IUPAC name is 2-(2-ethylsulfanylethoxy)ethanesulfonate.

Molecular Properties

Compound Name2-(2-ethylsulfanylethoxy)ethanesulfonate
PubChem CID140919025
Molecular FormulaC6H13O4S2-
Molecular Weight213.30 g/mol
Exact Mass213.03
IUPAC Name2-(2-ethylsulfanylethoxy)ethanesulfonate
SMILESCCSCCOCCS(=O)(=O)[O-]
InChIInChI=1S/C6H14O4S2/c1-2-11-5-3-10-4-6-12(7,8)9/h2-6H2,1H3,(H,7,8,9)/p-1
InChIKeyRRIJDOZBSQTRGU-UHFFFAOYSA-M
XLogP0.30
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 50.30
H-Bond Donors ≤ 50
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-ethylsulfanylethoxy)ethanesulfonate?
The IUPAC name of 2-(2-ethylsulfanylethoxy)ethanesulfonate (CID 140919025) is 2-(2-ethylsulfanylethoxy)ethanesulfonate.
What is the SMILES notation for 2-(2-ethylsulfanylethoxy)ethanesulfonate?
The canonical SMILES for 2-(2-ethylsulfanylethoxy)ethanesulfonate is CCSCCOCCS(=O)(=O)[O-].
What is the InChIKey of 2-(2-ethylsulfanylethoxy)ethanesulfonate?
The InChIKey is RRIJDOZBSQTRGU-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H14O4S2/c1-2-11-5-3-10-4-6-12(7,8)9/h2-6H2,1H3,(H,7,8,9)/p-1.
What are the key properties of 2-(2-ethylsulfanylethoxy)ethanesulfonate?
2-(2-ethylsulfanylethoxy)ethanesulfonate has a molecular weight of 213.30 g/mol, XLogP of 0.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfanylethoxy)ethanesulfonate is sourced from PubChem (CID 140919025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).