2-methyl-3-sulfobutanedioic acid

C5H8O7S — CID 22450625

IUPAC2-methyl-3-sulfobutanedioic acid
SMILESCC(C(=O)O)C(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C5H8O7S/c1-2(4(6)7)3(5(8)9)13(10,11)12/h2-3H,1H3,(H,6,7)(H,8,9)(H,10,11,12)
InChIKeyFEXBROLMEQSZKV-UHFFFAOYSA-N
MW212.18 g/mol
LogP-0.95
Rot. Bonds4

About 2-methyl-3-sulfobutanedioic acid

2-methyl-3-sulfobutanedioic acid (PubChem CID 22450625) has the molecular formula C5H8O7S and a molecular weight of 212.18 g/mol. Its IUPAC name is 2-methyl-3-sulfobutanedioic acid.

Molecular Properties

Compound Name2-methyl-3-sulfobutanedioic acid
PubChem CID22450625
Molecular FormulaC5H8O7S
Molecular Weight212.18 g/mol
Exact Mass212.00
IUPAC Name2-methyl-3-sulfobutanedioic acid
SMILESCC(C(=O)O)C(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C5H8O7S/c1-2(4(6)7)3(5(8)9)13(10,11)12/h2-3H,1H3,(H,6,7)(H,8,9)(H,10,11,12)
InChIKeyFEXBROLMEQSZKV-UHFFFAOYSA-N
XLogP-0.95
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.18
LogP ≤ 5-0.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Sulfosuccinic acid monosodium salt
CID 21220
Sodium sulfosuccinic acid
CID 86739946
Butanedioic acid, 2-sulfo-, ammonium salt (1:1)
CID 115799
Butansaure Sulfonsaure
CID 423755
2,3-Dicarboxypropylsulfonic acid
CID 21559778
Sulpho-succinate-water
CID 87187855
4-Fluorooxy-4-oxo-3-sulfobutanoic acid
CID 22367977
C4H5NaO7S
CID 23668511
Sodium dihydrogen 2-sulphonatosuccinate
CID 23688068
Ammonium 3-carboxy-2-sulfopropanoate
CID 71432183
Sodium 2,3-dicarboxypropane-1-sulfonate
CID 177860434
2-Sulfinobutanedioic acid
CID 57304055

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-sulfobutanedioic acid?
The IUPAC name of 2-methyl-3-sulfobutanedioic acid (CID 22450625) is 2-methyl-3-sulfobutanedioic acid.
What is the SMILES notation for 2-methyl-3-sulfobutanedioic acid?
The canonical SMILES for 2-methyl-3-sulfobutanedioic acid is CC(C(=O)O)C(C(=O)O)S(=O)(=O)O.
What is the InChIKey of 2-methyl-3-sulfobutanedioic acid?
The InChIKey is FEXBROLMEQSZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O7S/c1-2(4(6)7)3(5(8)9)13(10,11)12/h2-3H,1H3,(H,6,7)(H,8,9)(H,10,11,12).
What are the key properties of 2-methyl-3-sulfobutanedioic acid?
2-methyl-3-sulfobutanedioic acid has a molecular weight of 212.18 g/mol, XLogP of -0.95, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-sulfobutanedioic acid is sourced from PubChem (CID 22450625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).