1-hydroxy-2-methoxy-2-oxoethanesulfonic acid;sulfane

C3H8O6S2 — CID 174399118

IUPAC1-hydroxy-2-methoxy-2-oxoethanesulfonic acid;sulfane
SMILESCOC(=O)C(O)S(=O)(=O)O.S
InChIInChI=1S/C3H6O6S.H2S/c1-9-2(4)3(5)10(6,7)8;/h3,5H,1H3,(H,6,7,8);1H2
InChIKeyDUUMMMAGBQFIET-UHFFFAOYSA-N
MW204.22 g/mol
LogP-1.52
Rot. Bonds2

About 1-hydroxy-2-methoxy-2-oxoethanesulfonic acid;sulfane

1-hydroxy-2-methoxy-2-oxoethanesulfonic acid;sulfane (PubChem CID 174399118) has the molecular formula C3H8O6S2 and a molecular weight of 204.22 g/mol. Its IUPAC name is 1-hydroxy-2-methoxy-2-oxoethanesulfonic acid;sulfane.

Molecular Properties

Compound Name1-hydroxy-2-methoxy-2-oxoethanesulfonic acid;sulfane
PubChem CID174399118
Molecular FormulaC3H8O6S2
Molecular Weight204.22 g/mol
Exact Mass203.98
IUPAC Name1-hydroxy-2-methoxy-2-oxoethanesulfonic acid;sulfane
SMILESCOC(=O)C(O)S(=O)(=O)O.S
InChIInChI=1S/C3H6O6S.H2S/c1-9-2(4)3(5)10(6,7)8;/h3,5H,1H3,(H,6,7,8);1H2
InChIKeyDUUMMMAGBQFIET-UHFFFAOYSA-N
XLogP-1.52
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 5-1.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-hydroxy-2-methylsulfonylacetate
CID 121234359
1-hydroxy-2-(2-hydroxy-2-sulfoacetyl)oxy-2-oxoethanesulfonic acid
CID 175450587
2-amino-1-hydroxy-2-oxoethanesulfonic acid
CID 57315808
2-(2-aminoethoxy)-1-hydroxy-2-oxoethanesulfonic acid
CID 174521915
2-dodecoxy-1-hydroxy-2-oxoethanesulfonic acid
CID 151419203
(1S)-2-methoxy-1-nitro-2-oxoethanesulfonic acid
CID 7298987
4-amino-1-methoxy-1-oxobutane-2-sulfonic acid
CID 129196410
methyl (2R)-2-hydroxypropanoate;methyl (2S)-2-hydroxypropanoate
CID 76960533
methanol;methyl 2-hydroxypropanoate
CID 157321309
dimethyl propanedioate;methanesulfonic acid
CID 172769091
methyl (2S)-2-hydroxypropanoate;hydrochloride
CID 88631623
methyl 2-hydroxypropanoate;hydrochloride
CID 87417627

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-methoxy-2-oxoethanesulfonic acid;sulfane?
The IUPAC name of 1-hydroxy-2-methoxy-2-oxoethanesulfonic acid;sulfane (CID 174399118) is 1-hydroxy-2-methoxy-2-oxoethanesulfonic acid;sulfane.
What is the SMILES notation for 1-hydroxy-2-methoxy-2-oxoethanesulfonic acid;sulfane?
The canonical SMILES for 1-hydroxy-2-methoxy-2-oxoethanesulfonic acid;sulfane is COC(=O)C(O)S(=O)(=O)O.S.
What is the InChIKey of 1-hydroxy-2-methoxy-2-oxoethanesulfonic acid;sulfane?
The InChIKey is DUUMMMAGBQFIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O6S.H2S/c1-9-2(4)3(5)10(6,7)8;/h3,5H,1H3,(H,6,7,8);1H2.
What are the key properties of 1-hydroxy-2-methoxy-2-oxoethanesulfonic acid;sulfane?
1-hydroxy-2-methoxy-2-oxoethanesulfonic acid;sulfane has a molecular weight of 204.22 g/mol, XLogP of -1.52, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-methoxy-2-oxoethanesulfonic acid;sulfane is sourced from PubChem (CID 174399118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).