2-methylidene-5-sulfopentanoic acid

C12H20O10S2 — CID 158153220

IUPAC2-methylidene-5-sulfopentanoic acid
SMILESC=C(CCCS(=O)(=O)O)C(=O)O.C=C(CCCS(=O)(=O)O)C(=O)O
InChIInChI=1S/2C6H10O5S/c2*1-5(6(7)8)3-2-4-12(9,10)11/h2*1-4H2,(H,7,8)(H,9,10,11)
InChIKeyFVJHQHRXJHDVHM-UHFFFAOYSA-N
MW388.42 g/mol
LogP0.59
Rot. Bonds10

About 2-methylidene-5-sulfopentanoic acid

2-methylidene-5-sulfopentanoic acid (PubChem CID 158153220) has the molecular formula C12H20O10S2 and a molecular weight of 388.42 g/mol. Its IUPAC name is 2-methylidene-5-sulfopentanoic acid.

Molecular Properties

Compound Name2-methylidene-5-sulfopentanoic acid
PubChem CID158153220
Molecular FormulaC12H20O10S2
Molecular Weight388.42 g/mol
Exact Mass388.05
IUPAC Name2-methylidene-5-sulfopentanoic acid
SMILESC=C(CCCS(=O)(=O)O)C(=O)O.C=C(CCCS(=O)(=O)O)C(=O)O
InChIInChI=1S/2C6H10O5S/c2*1-5(6(7)8)3-2-4-12(9,10)11/h2*1-4H2,(H,7,8)(H,9,10,11)
InChIKeyFVJHQHRXJHDVHM-UHFFFAOYSA-N
XLogP0.59
TPSA183.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 50.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

sodium 4-carboxypent-4-ene-1-sulfonate
CID 173162060
2-methylidene-5-sulfopentanoic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 87837831
2,11-dimethylidenedodecanedioic acid
CID 20542368
2-methylprop-2-enoic acid;4-(3-sulfopropoxycarbonyl)pent-4-ene-1-sulfonic acid
CID 154927960
4-chloro-4-oxobutane-1-sulfonic acid
CID 57151767
2-methylidene-4-oxo-4-(3-sulfopropoxy)butanoic acid
CID 87485763
5-methyl-4-oxohex-5-ene-1-sulfonic acid
CID 19862030
sodium 2-methylidene-9-sulfononanoate
CID 90302231
4-ethylperoxycarbonylpent-4-ene-1-sulfonic acid
CID 22177281
2-methylidenehexanoic acid;zinc
CID 174824467
4-oxopentane-1-sulfonic acid
CID 58091797
5-chloro-2-methylidenepentanoic acid
CID 10953677

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-5-sulfopentanoic acid?
The IUPAC name of 2-methylidene-5-sulfopentanoic acid (CID 158153220) is 2-methylidene-5-sulfopentanoic acid.
What is the SMILES notation for 2-methylidene-5-sulfopentanoic acid?
The canonical SMILES for 2-methylidene-5-sulfopentanoic acid is C=C(CCCS(=O)(=O)O)C(=O)O.C=C(CCCS(=O)(=O)O)C(=O)O.
What is the InChIKey of 2-methylidene-5-sulfopentanoic acid?
The InChIKey is FVJHQHRXJHDVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H10O5S/c2*1-5(6(7)8)3-2-4-12(9,10)11/h2*1-4H2,(H,7,8)(H,9,10,11).
What are the key properties of 2-methylidene-5-sulfopentanoic acid?
2-methylidene-5-sulfopentanoic acid has a molecular weight of 388.42 g/mol, XLogP of 0.59, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-5-sulfopentanoic acid is sourced from PubChem (CID 158153220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).