2-(2-ethylsulfanylethoxy)ethanesulfonic acid

C6H14O4S2 — CID 140919026

IUPAC2-(2-ethylsulfanylethoxy)ethanesulfonic acid
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)
InChIKeyRRIJDOZBSQTRGU-UHFFFAOYSA-N
MW214.31 g/mol
LogP0.64
Rot. Bonds7

About 2-(2-ethylsulfanylethoxy)ethanesulfonic acid

2-(2-ethylsulfanylethoxy)ethanesulfonic acid (PubChem CID 140919026) has the molecular formula C6H14O4S2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 2-(2-ethylsulfanylethoxy)ethanesulfonic acid.

Molecular Properties

Compound Name2-(2-ethylsulfanylethoxy)ethanesulfonic acid
PubChem CID140919026
Molecular FormulaC6H14O4S2
Molecular Weight214.31 g/mol
Exact Mass214.03
IUPAC Name2-(2-ethylsulfanylethoxy)ethanesulfonic acid
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)
InChIKeyRRIJDOZBSQTRGU-UHFFFAOYSA-N
XLogP0.64
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

2-(2-ethylsulfanylethylsulfanyl)ethanesulfonic acid;sulfur trioxide
CID 162124734
2-(2-ethylsulfanylethoxy)ethanesulfinic acid
CID 140919024
2-(3-ethoxypropylsulfanyl)ethanesulfonic acid
CID 118248625
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-docosoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanesulfonic acid
CID 175793636
sodium;ethoxyethane;hydride;propane-1-sulfonic acid
CID 174886586
2-ethylsulfanylethyl ethanesulfonate
CID 139906268
butanedioic acid;2-butoxyethanesulfonic acid
CID 88661040
2-[2-[2-(1-hydroxyethoxy)ethoxy]ethoxy]ethanesulfonic acid
CID 19077305
tris[2-(2-ethylsulfanylethoxy)ethyl] borate
CID 11812524
2-[2-(2-methylsulfonylethylsulfanyl)ethoxy]ethanol
CID 63658130
2-(2-methoxyethoxy)ethanesulfonic acid;prop-1-ene
CID 157374719
5-ethoxypentane-1-sulfonic acid
CID 56995541

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylsulfanylethoxy)ethanesulfonic acid?
The IUPAC name of 2-(2-ethylsulfanylethoxy)ethanesulfonic acid (CID 140919026) is 2-(2-ethylsulfanylethoxy)ethanesulfonic acid.
What is the SMILES notation for 2-(2-ethylsulfanylethoxy)ethanesulfonic acid?
The canonical SMILES for 2-(2-ethylsulfanylethoxy)ethanesulfonic acid is CCSCCOCCS(=O)(=O)O.
What is the InChIKey of 2-(2-ethylsulfanylethoxy)ethanesulfonic acid?
The InChIKey is RRIJDOZBSQTRGU-UHFFFAOYSA-N. 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).
What are the key properties of 2-(2-ethylsulfanylethoxy)ethanesulfonic acid?
2-(2-ethylsulfanylethoxy)ethanesulfonic acid has a molecular weight of 214.31 g/mol, XLogP of 0.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfanylethoxy)ethanesulfonic acid is sourced from PubChem (CID 140919026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).