(2S)-2-(sulfomethyl)butanedioic acid

C5H8O7S — CID 11481266

IUPAC(2S)-2-(sulfomethyl)butanedioic acid
SMILESO=C(O)C[C@H](CS(=O)(=O)O)C(=O)O
InChIInChI=1S/C5H8O7S/c6-4(7)1-3(5(8)9)2-13(10,11)12/h3H,1-2H2,(H,6,7)(H,8,9)(H,10,11,12)/t3-/m1/s1
InChIKeyCOCZYVIRPAUEIY-GSVOUGTGSA-N
MW212.18 g/mol
LogP-0.95
Rot. Bonds5

About (2S)-2-(sulfomethyl)butanedioic acid

(2S)-2-(sulfomethyl)butanedioic acid (PubChem CID 11481266) has the molecular formula C5H8O7S and a molecular weight of 212.18 g/mol. Its IUPAC name is (2S)-2-(sulfomethyl)butanedioic acid.

Molecular Properties

Compound Name(2S)-2-(sulfomethyl)butanedioic acid
PubChem CID11481266
Molecular FormulaC5H8O7S
Molecular Weight212.18 g/mol
Exact Mass212.00
IUPAC Name(2S)-2-(sulfomethyl)butanedioic acid
SMILESO=C(O)C[C@H](CS(=O)(=O)O)C(=O)O
InChIInChI=1S/C5H8O7S/c6-4(7)1-3(5(8)9)2-13(10,11)12/h3H,1-2H2,(H,6,7)(H,8,9)(H,10,11,12)/t3-/m1/s1
InChIKeyCOCZYVIRPAUEIY-GSVOUGTGSA-N
XLogP-0.95
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(sulfomethyl)butanedioic acid?
The IUPAC name of (2S)-2-(sulfomethyl)butanedioic acid (CID 11481266) is (2S)-2-(sulfomethyl)butanedioic acid.
What is the SMILES notation for (2S)-2-(sulfomethyl)butanedioic acid?
The canonical SMILES for (2S)-2-(sulfomethyl)butanedioic acid is O=C(O)C[C@H](CS(=O)(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-(sulfomethyl)butanedioic acid?
The InChIKey is COCZYVIRPAUEIY-GSVOUGTGSA-N. The full InChI is InChI=1S/C5H8O7S/c6-4(7)1-3(5(8)9)2-13(10,11)12/h3H,1-2H2,(H,6,7)(H,8,9)(H,10,11,12)/t3-/m1/s1.
What are the key properties of (2S)-2-(sulfomethyl)butanedioic acid?
(2S)-2-(sulfomethyl)butanedioic acid has a molecular weight of 212.18 g/mol, XLogP of -0.95, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(sulfomethyl)butanedioic acid is sourced from PubChem (CID 11481266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).