2-oxo-1-(trihydroxy-λ4-sulfanyl)ethanesulfonic acid

C2H6O7S2 — CID 57076768

IUPAC2-oxo-1-(trihydroxy-λ4-sulfanyl)ethanesulfonic acid
SMILESO=CC(S(O)(O)O)S(=O)(=O)O
InChIInChI=1S/C2H6O7S2/c3-1-2(10(4,5)6)11(7,8)9/h1-2,4-6H,(H,7,8,9)
InChIKeyPZYOVOOIRRPISC-UHFFFAOYSA-N
MW206.20 g/mol
LogP-0.38
Rot. Bonds3

About 2-oxo-1-(trihydroxy-λ4-sulfanyl)ethanesulfonic acid

2-oxo-1-(trihydroxy-λ4-sulfanyl)ethanesulfonic acid (PubChem CID 57076768) has the molecular formula C2H6O7S2 and a molecular weight of 206.20 g/mol. Its IUPAC name is 2-oxo-1-(trihydroxy-λ4-sulfanyl)ethanesulfonic acid.

Molecular Properties

Compound Name2-oxo-1-(trihydroxy-λ4-sulfanyl)ethanesulfonic acid
PubChem CID57076768
Molecular FormulaC2H6O7S2
Molecular Weight206.20 g/mol
Exact Mass205.96
IUPAC Name2-oxo-1-(trihydroxy-λ4-sulfanyl)ethanesulfonic acid
SMILESO=CC(S(O)(O)O)S(=O)(=O)O
InChIInChI=1S/C2H6O7S2/c3-1-2(10(4,5)6)11(7,8)9/h1-2,4-6H,(H,7,8,9)
InChIKeyPZYOVOOIRRPISC-UHFFFAOYSA-N
XLogP-0.38
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 5-0.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-oxobutane-2,3-disulfonic acid
CID 87428047
dilithium;formic acid;hydride;sulfamic acid
CID 174979173
ethane-1,1-disulfonic acid;formamide
CID 175238260
CID 131884696
CID 131884696
formic acid;sulfamide
CID 155125377
amino hydrogen sulfate;formic acid
CID 174971320
bis((2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal);sulfuric acid
CID 73415774
sodium propane-2-sulfonic acid
CID 23363435
copper;difluoromethanesulfonic acid
CID 174361368
sulfamic acid;yttrium
CID 159754211
CID 159720912
CID 159720912
azane;sulfamic acid
CID 172811731

Frequently Asked Questions

What is the IUPAC name of 2-oxo-1-(trihydroxy-λ4-sulfanyl)ethanesulfonic acid?
The IUPAC name of 2-oxo-1-(trihydroxy-λ4-sulfanyl)ethanesulfonic acid (CID 57076768) is 2-oxo-1-(trihydroxy-λ4-sulfanyl)ethanesulfonic acid.
What is the SMILES notation for 2-oxo-1-(trihydroxy-λ4-sulfanyl)ethanesulfonic acid?
The canonical SMILES for 2-oxo-1-(trihydroxy-λ4-sulfanyl)ethanesulfonic acid is O=CC(S(O)(O)O)S(=O)(=O)O.
What is the InChIKey of 2-oxo-1-(trihydroxy-λ4-sulfanyl)ethanesulfonic acid?
The InChIKey is PZYOVOOIRRPISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6O7S2/c3-1-2(10(4,5)6)11(7,8)9/h1-2,4-6H,(H,7,8,9).
What are the key properties of 2-oxo-1-(trihydroxy-λ4-sulfanyl)ethanesulfonic acid?
2-oxo-1-(trihydroxy-λ4-sulfanyl)ethanesulfonic acid has a molecular weight of 206.20 g/mol, XLogP of -0.38, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1-(trihydroxy-λ4-sulfanyl)ethanesulfonic acid is sourced from PubChem (CID 57076768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).