sulfomethylsulfonylformic acid

C2H4O7S2 — CID 90953311

IUPACsulfomethylsulfonylformic acid
SMILESO=C(O)S(=O)(=O)CS(=O)(=O)O
InChIInChI=1S/C2H4O7S2/c3-2(4)10(5,6)1-11(7,8)9/h1H2,(H,3,4)(H,7,8,9)
InChIKeyKSAWUXYQVKAISD-UHFFFAOYSA-N
MW204.18 g/mol
LogP-1.08
Rot. Bonds2

About sulfomethylsulfonylformic acid

sulfomethylsulfonylformic acid (PubChem CID 90953311) has the molecular formula C2H4O7S2 and a molecular weight of 204.18 g/mol. Its IUPAC name is sulfomethylsulfonylformic acid.

Molecular Properties

Compound Namesulfomethylsulfonylformic acid
PubChem CID90953311
Molecular FormulaC2H4O7S2
Molecular Weight204.18 g/mol
Exact Mass203.94
IUPAC Namesulfomethylsulfonylformic acid
SMILESO=C(O)S(=O)(=O)CS(=O)(=O)O
InChIInChI=1S/C2H4O7S2/c3-2(4)10(5,6)1-11(7,8)9/h1H2,(H,3,4)(H,7,8,9)
InChIKeyKSAWUXYQVKAISD-UHFFFAOYSA-N
XLogP-1.08
TPSA125.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 5-1.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 131856458
CID 131856458
copper;methanedisulfonic acid
CID 88584534
barium(2+);methanedisulfonic acid
CID 54611525
magnesium;sodium;hydride;methanedisulfonic acid
CID 174744552
methane;methanedisulfonic acid;methanedisulfonyl chloride;hydrate
CID 160572260
2-(sulfomethylsulfonylamino)acetic acid
CID 175277486
octane;sulfoformic acid
CID 174542033
azane;2-sulfoacetic acid
CID 131882326
lithium;difluoroborinate;methanedisulfonic acid
CID 175553813
disodium;hydride;2-sulfoacetic acid
CID 173199775
ethane;2-sulfoacetic acid
CID 87201731
2-(16-sulfohexadecylamino)acetic acid
CID 22833417

Frequently Asked Questions

What is the IUPAC name of sulfomethylsulfonylformic acid?
The IUPAC name of sulfomethylsulfonylformic acid (CID 90953311) is sulfomethylsulfonylformic acid.
What is the SMILES notation for sulfomethylsulfonylformic acid?
The canonical SMILES for sulfomethylsulfonylformic acid is O=C(O)S(=O)(=O)CS(=O)(=O)O.
What is the InChIKey of sulfomethylsulfonylformic acid?
The InChIKey is KSAWUXYQVKAISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4O7S2/c3-2(4)10(5,6)1-11(7,8)9/h1H2,(H,3,4)(H,7,8,9).
What are the key properties of sulfomethylsulfonylformic acid?
sulfomethylsulfonylformic acid has a molecular weight of 204.18 g/mol, XLogP of -1.08, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sulfomethylsulfonylformic acid is sourced from PubChem (CID 90953311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).