2-(2-ethylsulfanylethylsulfanyl)ethanesulfonic acid;sulfur trioxide

C6H14O6S4 — CID 162124734

IUPAC2-(2-ethylsulfanylethylsulfanyl)ethanesulfonic acid;sulfur trioxide
SMILESCCSCCSCCS(=O)(=O)O.O=S(=O)=O
InChIInChI=1S/C6H14O3S3.O3S/c1-2-10-3-4-11-5-6-12(7,8)9;1-4(2)3/h2-6H2,1H3,(H,7,8,9);
InChIKeyZHWJKLLCMRVJNI-UHFFFAOYSA-N
MW310.44 g/mol
LogP0.36
Rot. Bonds7

About 2-(2-ethylsulfanylethylsulfanyl)ethanesulfonic acid;sulfur trioxide

2-(2-ethylsulfanylethylsulfanyl)ethanesulfonic acid;sulfur trioxide (PubChem CID 162124734) has the molecular formula C6H14O6S4 and a molecular weight of 310.44 g/mol. Its IUPAC name is 2-(2-ethylsulfanylethylsulfanyl)ethanesulfonic acid;sulfur trioxide.

Molecular Properties

Compound Name2-(2-ethylsulfanylethylsulfanyl)ethanesulfonic acid;sulfur trioxide
PubChem CID162124734
Molecular FormulaC6H14O6S4
Molecular Weight310.44 g/mol
Exact Mass309.97
IUPAC Name2-(2-ethylsulfanylethylsulfanyl)ethanesulfonic acid;sulfur trioxide
SMILESCCSCCSCCS(=O)(=O)O.O=S(=O)=O
InChIInChI=1S/C6H14O3S3.O3S/c1-2-10-3-4-11-5-6-12(7,8)9;1-4(2)3/h2-6H2,1H3,(H,7,8,9);
InChIKeyZHWJKLLCMRVJNI-UHFFFAOYSA-N
XLogP0.36
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-ethylsulfanylethylsulfanyl)ethanesulfonic acid;sulfur trioxide?
The IUPAC name of 2-(2-ethylsulfanylethylsulfanyl)ethanesulfonic acid;sulfur trioxide (CID 162124734) is 2-(2-ethylsulfanylethylsulfanyl)ethanesulfonic acid;sulfur trioxide.
What is the SMILES notation for 2-(2-ethylsulfanylethylsulfanyl)ethanesulfonic acid;sulfur trioxide?
The canonical SMILES for 2-(2-ethylsulfanylethylsulfanyl)ethanesulfonic acid;sulfur trioxide is CCSCCSCCS(=O)(=O)O.O=S(=O)=O.
What is the InChIKey of 2-(2-ethylsulfanylethylsulfanyl)ethanesulfonic acid;sulfur trioxide?
The InChIKey is ZHWJKLLCMRVJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3S3.O3S/c1-2-10-3-4-11-5-6-12(7,8)9;1-4(2)3/h2-6H2,1H3,(H,7,8,9);.
What are the key properties of 2-(2-ethylsulfanylethylsulfanyl)ethanesulfonic acid;sulfur trioxide?
2-(2-ethylsulfanylethylsulfanyl)ethanesulfonic acid;sulfur trioxide has a molecular weight of 310.44 g/mol, XLogP of 0.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfanylethylsulfanyl)ethanesulfonic acid;sulfur trioxide is sourced from PubChem (CID 162124734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).