[2-oxo-2-(sulfomethoxy)-1-(sulfomethoxysulfonyl)ethoxy]methanesulfonic acid

C5H10O15S4 — CID 165100193

IUPAC[2-oxo-2-(sulfomethoxy)-1-(sulfomethoxysulfonyl)ethoxy]methanesulfonic acid
SMILESO=C(OCS(=O)(=O)O)C(OCS(=O)(=O)O)S(=O)(=O)OCS(=O)(=O)O
InChIInChI=1S/C5H10O15S4/c6-4(18-1-21(7,8)9)5(19-2-22(10,11)12)24(16,17)20-3-23(13,14)15/h5H,1-3H2,(H,7,8,9)(H,10,11,12)(H,13,14,15)
InChIKeyKCZAQMYIBRJIPZ-UHFFFAOYSA-N
MW438.39 g/mol
LogP-3.25
Rot. Bonds10

About [2-oxo-2-(sulfomethoxy)-1-(sulfomethoxysulfonyl)ethoxy]methanesulfonic acid

[2-oxo-2-(sulfomethoxy)-1-(sulfomethoxysulfonyl)ethoxy]methanesulfonic acid (PubChem CID 165100193) has the molecular formula C5H10O15S4 and a molecular weight of 438.39 g/mol. Its IUPAC name is [2-oxo-2-(sulfomethoxy)-1-(sulfomethoxysulfonyl)ethoxy]methanesulfonic acid.

Molecular Properties

Compound Name[2-oxo-2-(sulfomethoxy)-1-(sulfomethoxysulfonyl)ethoxy]methanesulfonic acid
PubChem CID165100193
Molecular FormulaC5H10O15S4
Molecular Weight438.39 g/mol
Exact Mass437.89
IUPAC Name[2-oxo-2-(sulfomethoxy)-1-(sulfomethoxysulfonyl)ethoxy]methanesulfonic acid
SMILESO=C(OCS(=O)(=O)O)C(OCS(=O)(=O)O)S(=O)(=O)OCS(=O)(=O)O
InChIInChI=1S/C5H10O15S4/c6-4(18-1-21(7,8)9)5(19-2-22(10,11)12)24(16,17)20-3-23(13,14)15/h5H,1-3H2,(H,7,8,9)(H,10,11,12)(H,13,14,15)
InChIKeyKCZAQMYIBRJIPZ-UHFFFAOYSA-N
XLogP-3.25
TPSA242.01 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.39
LogP ≤ 5-3.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

propanoyloxymethanesulfonic acid
CID 151221600
1-fluoroethoxymethanesulfonic acid
CID 23382961
(3-acetylsulfanyl-2-methylpropanoyl)oxymethanesulfonic acid
CID 54535133
potassium;hydride;propanoyloxymethanesulfonic acid
CID 174802933
magnesium;hydride;propanoyloxymethanesulfonic acid
CID 174802870
azane;butanoyloxymethanesulfonic acid
CID 172852716
sodium;hydride;prop-2-enoyloxymethanesulfonic acid
CID 173366392
(E)-4-oxo-4-(sulfomethoxy)but-2-enoic acid
CID 19101854
6-oxoheptan-3-yloxymethanesulfonic acid
CID 88733130
sodium;hydride;2-(2-sulfanylpropanoyloxy)ethanesulfonic acid
CID 173051395
3-(2-sulfanylpropanoyloxy)propane-1-sulfonic acid
CID 57246058
2-(carbamoylamino)ethyl hydrogen sulfate
CID 174347909

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(sulfomethoxy)-1-(sulfomethoxysulfonyl)ethoxy]methanesulfonic acid?
The IUPAC name of [2-oxo-2-(sulfomethoxy)-1-(sulfomethoxysulfonyl)ethoxy]methanesulfonic acid (CID 165100193) is [2-oxo-2-(sulfomethoxy)-1-(sulfomethoxysulfonyl)ethoxy]methanesulfonic acid.
What is the SMILES notation for [2-oxo-2-(sulfomethoxy)-1-(sulfomethoxysulfonyl)ethoxy]methanesulfonic acid?
The canonical SMILES for [2-oxo-2-(sulfomethoxy)-1-(sulfomethoxysulfonyl)ethoxy]methanesulfonic acid is O=C(OCS(=O)(=O)O)C(OCS(=O)(=O)O)S(=O)(=O)OCS(=O)(=O)O.
What is the InChIKey of [2-oxo-2-(sulfomethoxy)-1-(sulfomethoxysulfonyl)ethoxy]methanesulfonic acid?
The InChIKey is KCZAQMYIBRJIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O15S4/c6-4(18-1-21(7,8)9)5(19-2-22(10,11)12)24(16,17)20-3-23(13,14)15/h5H,1-3H2,(H,7,8,9)(H,10,11,12)(H,13,14,15).
What are the key properties of [2-oxo-2-(sulfomethoxy)-1-(sulfomethoxysulfonyl)ethoxy]methanesulfonic acid?
[2-oxo-2-(sulfomethoxy)-1-(sulfomethoxysulfonyl)ethoxy]methanesulfonic acid has a molecular weight of 438.39 g/mol, XLogP of -3.25, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(sulfomethoxy)-1-(sulfomethoxysulfonyl)ethoxy]methanesulfonic acid is sourced from PubChem (CID 165100193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).