2-ethylidene-3-sulfobutanedioic acid

C6H8O7S — CID 173449055

IUPAC2-ethylidene-3-sulfobutanedioic acid
SMILESCC=C(C(=O)O)C(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C6H8O7S/c1-2-3(5(7)8)4(6(9)10)14(11,12)13/h2,4H,1H3,(H,7,8)(H,9,10)(H,11,12,13)
InChIKeyUKBNPNRAZRVZPE-UHFFFAOYSA-N
MW224.19 g/mol
LogP-0.64
Rot. Bonds4

About 2-ethylidene-3-sulfobutanedioic acid

2-ethylidene-3-sulfobutanedioic acid (PubChem CID 173449055) has the molecular formula C6H8O7S and a molecular weight of 224.19 g/mol. Its IUPAC name is 2-ethylidene-3-sulfobutanedioic acid.

Molecular Properties

Compound Name2-ethylidene-3-sulfobutanedioic acid
PubChem CID173449055
Molecular FormulaC6H8O7S
Molecular Weight224.19 g/mol
Exact Mass224.00
IUPAC Name2-ethylidene-3-sulfobutanedioic acid
SMILESCC=C(C(=O)O)C(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C6H8O7S/c1-2-3(5(7)8)4(6(9)10)14(11,12)13/h2,4H,1H3,(H,7,8)(H,9,10)(H,11,12,13)
InChIKeyUKBNPNRAZRVZPE-UHFFFAOYSA-N
XLogP-0.64
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.19
LogP ≤ 5-0.64
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-methylidene-3-sulfobutanedioic acid
CID 174404330
(E)-2-(1-hydroxyethyl)but-2-enoic acid
CID 14739280
2-(1-sulfanylethyl)but-2-enoic acid
CID 174683395
(3E)-2-methyl-3-[(E)-3-sulfobut-2-enylidene]butanedioic acid
CID 130460471
3-(carbamoylamino)-3-oxo-2-sulfopropanoic acid
CID 174570131
4-sulfo-2-(1-sulfopropyl)hex-2-enoic acid
CID 173100332
2-ethylidene-3-methylpentanoic acid
CID 53446763
2-methylpropanoic acid;sulfuric acid
CID 160710390
barium(2+);2-sulfopropanoic acid
CID 54607271
silver;(Z)-2-sulfobut-2-enoic acid
CID 54611580
magnesium;hydride;2-sulfopropanoic acid
CID 174753911
potassium;alumane;hydride;2-hydroxypropanoic acid;sulfuric acid
CID 173178464

Frequently Asked Questions

What is the IUPAC name of 2-ethylidene-3-sulfobutanedioic acid?
The IUPAC name of 2-ethylidene-3-sulfobutanedioic acid (CID 173449055) is 2-ethylidene-3-sulfobutanedioic acid.
What is the SMILES notation for 2-ethylidene-3-sulfobutanedioic acid?
The canonical SMILES for 2-ethylidene-3-sulfobutanedioic acid is CC=C(C(=O)O)C(C(=O)O)S(=O)(=O)O.
What is the InChIKey of 2-ethylidene-3-sulfobutanedioic acid?
The InChIKey is UKBNPNRAZRVZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O7S/c1-2-3(5(7)8)4(6(9)10)14(11,12)13/h2,4H,1H3,(H,7,8)(H,9,10)(H,11,12,13).
What are the key properties of 2-ethylidene-3-sulfobutanedioic acid?
2-ethylidene-3-sulfobutanedioic acid has a molecular weight of 224.19 g/mol, XLogP of -0.64, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylidene-3-sulfobutanedioic acid is sourced from PubChem (CID 173449055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).