2-methylidene-3-sulfobutanedioic acid

C5H6O7S — CID 174404330

IUPAC2-methylidene-3-sulfobutanedioic acid
SMILESC=C(C(=O)O)C(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C5H6O7S/c1-2(4(6)7)3(5(8)9)13(10,11)12/h3H,1H2,(H,6,7)(H,8,9)(H,10,11,12)
InChIKeyKUGOMTMCYOZJIH-UHFFFAOYSA-N
MW210.16 g/mol
LogP-1.03
Rot. Bonds4

About 2-methylidene-3-sulfobutanedioic acid

2-methylidene-3-sulfobutanedioic acid (PubChem CID 174404330) has the molecular formula C5H6O7S and a molecular weight of 210.16 g/mol. Its IUPAC name is 2-methylidene-3-sulfobutanedioic acid.

Molecular Properties

Compound Name2-methylidene-3-sulfobutanedioic acid
PubChem CID174404330
Molecular FormulaC5H6O7S
Molecular Weight210.16 g/mol
Exact Mass209.98
IUPAC Name2-methylidene-3-sulfobutanedioic acid
SMILESC=C(C(=O)O)C(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C5H6O7S/c1-2(4(6)7)3(5(8)9)13(10,11)12/h3H,1H2,(H,6,7)(H,8,9)(H,10,11,12)
InChIKeyKUGOMTMCYOZJIH-UHFFFAOYSA-N
XLogP-1.03
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.16
LogP ≤ 5-1.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-ethylidene-3-sulfobutanedioic acid
CID 173449055
3-methyl-2-methylidene-4-sulfobutanoic acid
CID 57049817
tris(2,3-disulfobutanedioic acid);zinc
CID 155678413
azane;2,3-disulfobutanedioic acid
CID 88831180
magnesium;2,3-disulfobutanedioic acid;hydride
CID 175074366
3-(carbamoylamino)-3-oxo-2-sulfopropanoic acid
CID 174570131
2-methyl-3-methylidenebutanedioic acid;zirconium
CID 87439883
(3S)-3-methyl-2-methylidenepentanoic acid
CID 55303655
3-chloro-4-methyl-2-methylidene-5-sulfopentanoic acid
CID 88777405
(3S)-3-hydroxy-2-methylidenebutanoic acid
CID 130723664
(2S)-2-amino-3-hydroxy-4-methylidenepentanedioic acid
CID 87253521
calcium;hydride;2-hydroxy-2-sulfoacetic acid
CID 174453364

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-3-sulfobutanedioic acid?
The IUPAC name of 2-methylidene-3-sulfobutanedioic acid (CID 174404330) is 2-methylidene-3-sulfobutanedioic acid.
What is the SMILES notation for 2-methylidene-3-sulfobutanedioic acid?
The canonical SMILES for 2-methylidene-3-sulfobutanedioic acid is C=C(C(=O)O)C(C(=O)O)S(=O)(=O)O.
What is the InChIKey of 2-methylidene-3-sulfobutanedioic acid?
The InChIKey is KUGOMTMCYOZJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O7S/c1-2(4(6)7)3(5(8)9)13(10,11)12/h3H,1H2,(H,6,7)(H,8,9)(H,10,11,12).
What are the key properties of 2-methylidene-3-sulfobutanedioic acid?
2-methylidene-3-sulfobutanedioic acid has a molecular weight of 210.16 g/mol, XLogP of -1.03, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-3-sulfobutanedioic acid is sourced from PubChem (CID 174404330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).