2-methoxy-2-sulfobutanedioic acid

C5H8O8S — CID 21450062

IUPAC2-methoxy-2-sulfobutanedioic acid
SMILESCOC(CC(=O)O)(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C5H8O8S/c1-13-5(4(8)9,2-3(6)7)14(10,11)12/h2H2,1H3,(H,6,7)(H,8,9)(H,10,11,12)
InChIKeyBLMQVPZVZPMPJI-UHFFFAOYSA-N
MW228.18 g/mol
LogP-1.22
Rot. Bonds5

About 2-methoxy-2-sulfobutanedioic acid

2-methoxy-2-sulfobutanedioic acid (PubChem CID 21450062) has the molecular formula C5H8O8S and a molecular weight of 228.18 g/mol. Its IUPAC name is 2-methoxy-2-sulfobutanedioic acid.

Molecular Properties

Compound Name2-methoxy-2-sulfobutanedioic acid
PubChem CID21450062
Molecular FormulaC5H8O8S
Molecular Weight228.18 g/mol
Exact Mass227.99
IUPAC Name2-methoxy-2-sulfobutanedioic acid
SMILESCOC(CC(=O)O)(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C5H8O8S/c1-13-5(4(8)9,2-3(6)7)14(10,11)12/h2H2,1H3,(H,6,7)(H,8,9)(H,10,11,12)
InChIKeyBLMQVPZVZPMPJI-UHFFFAOYSA-N
XLogP-1.22
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.18
LogP ≤ 5-1.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-pent-4-enoxy-2-sulfobutanedioic acid
CID 87520971
magnesium;2,2-disulfobutanedioic acid;hydride
CID 175074365
bis(2-hydroxypropane-1,2,3-tricarboxylic acid);sulfuric acid
CID 157056934
2-decyl-2-sulfobutanedioic acid
CID 19078855
tris(2-hydroxypropane-1,2,3-tricarboxylic acid);sulfuric acid;zinc
CID 174551942
2,2-dioctylbutanedioic acid;sulfuric acid
CID 88714241
3-ethoxycarbonyl-3-sulfopentanoic acid
CID 87710286
3-methoxy-3-methylpentanoic acid
CID 105428921
3-methoxycarbonyl-3-sulfohept-5-enoic acid
CID 141257436
2-(3-ethoxyprop-2-enyl)-2-sulfobutanedioic acid
CID 173325202
potassium;hydrogen sulfate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 158620853
4,4,4-trifluoro-3-methoxy-3-methylbutanoic acid
CID 105441958

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2-sulfobutanedioic acid?
The IUPAC name of 2-methoxy-2-sulfobutanedioic acid (CID 21450062) is 2-methoxy-2-sulfobutanedioic acid.
What is the SMILES notation for 2-methoxy-2-sulfobutanedioic acid?
The canonical SMILES for 2-methoxy-2-sulfobutanedioic acid is COC(CC(=O)O)(C(=O)O)S(=O)(=O)O.
What is the InChIKey of 2-methoxy-2-sulfobutanedioic acid?
The InChIKey is BLMQVPZVZPMPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O8S/c1-13-5(4(8)9,2-3(6)7)14(10,11)12/h2H2,1H3,(H,6,7)(H,8,9)(H,10,11,12).
What are the key properties of 2-methoxy-2-sulfobutanedioic acid?
2-methoxy-2-sulfobutanedioic acid has a molecular weight of 228.18 g/mol, XLogP of -1.22, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2-sulfobutanedioic acid is sourced from PubChem (CID 21450062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).