3-[(Z)-4-oxo-4-(3-sulfopropoxy)but-2-enoyl]oxypropane-1-sulfonic acid

C10H16O10S2 — CID 87428104

IUPAC3-[(Z)-4-oxo-4-(3-sulfopropoxy)but-2-enoyl]oxypropane-1-sulfonic acid
SMILESO=C(/C=C\C(=O)OCCCS(=O)(=O)O)OCCCS(=O)(=O)O
InChIInChI=1S/C10H16O10S2/c11-9(19-5-1-7-21(13,14)15)3-4-10(12)20-6-2-8-22(16,17)18/h3-4H,1-2,5-8H2,(H,13,14,15)(H,16,17,18)/b4-3-
InChIKeyIKJXIDVHIZQZAW-ARJAWSKDSA-N
MW360.36 g/mol
LogP-0.82
Rot. Bonds10

About 3-[(Z)-4-oxo-4-(3-sulfopropoxy)but-2-enoyl]oxypropane-1-sulfonic acid

3-[(Z)-4-oxo-4-(3-sulfopropoxy)but-2-enoyl]oxypropane-1-sulfonic acid (PubChem CID 87428104) has the molecular formula C10H16O10S2 and a molecular weight of 360.36 g/mol. Its IUPAC name is 3-[(Z)-4-oxo-4-(3-sulfopropoxy)but-2-enoyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(Z)-4-oxo-4-(3-sulfopropoxy)but-2-enoyl]oxypropane-1-sulfonic acid
PubChem CID87428104
Molecular FormulaC10H16O10S2
Molecular Weight360.36 g/mol
Exact Mass360.02
IUPAC Name3-[(Z)-4-oxo-4-(3-sulfopropoxy)but-2-enoyl]oxypropane-1-sulfonic acid
SMILESO=C(/C=C\C(=O)OCCCS(=O)(=O)O)OCCCS(=O)(=O)O
InChIInChI=1S/C10H16O10S2/c11-9(19-5-1-7-21(13,14)15)3-4-10(12)20-6-2-8-22(16,17)18/h3-4H,1-2,5-8H2,(H,13,14,15)(H,16,17,18)/b4-3-
InChIKeyIKJXIDVHIZQZAW-ARJAWSKDSA-N
XLogP-0.82
TPSA161.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(4-icosoxy-4-oxobut-2-enoyl)oxypropane-1-sulfonic acid
CID 57005863
sodium;3-but-2-enoyloxypropane-1-sulfonic acid;hydride
CID 173057738
potassium 3-prop-2-enoyloxypropane-1-sulfonic acid
CID 22045911
CID 173229344
CID 173229344
4-prop-2-enoyloxybutane-1-sulfonic acid
CID 19833800
5-prop-2-enoyloxypentane-1-sulfonic acid
CID 87566091
ditetradecyl (Z)-but-2-enedioate;sulfuric acid
CID 87559442
3-aminopropane-1-sulfonic acid;3-but-2-enoyloxypropanoic acid
CID 174802719
3-but-2-enoyloxypropyl-ethenyl-methyl-(3-sulfopropyl)azanium chloride
CID 176909660
(E)-4-oxo-4-(sulfomethoxy)but-2-enoic acid
CID 19101854
3-(2-sulfanylpropanoyloxy)propane-1-sulfonic acid
CID 57246058
bis(3-methoxypropyl) (Z)-but-2-enedioate
CID 87255789

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-4-oxo-4-(3-sulfopropoxy)but-2-enoyl]oxypropane-1-sulfonic acid?
The IUPAC name of 3-[(Z)-4-oxo-4-(3-sulfopropoxy)but-2-enoyl]oxypropane-1-sulfonic acid (CID 87428104) is 3-[(Z)-4-oxo-4-(3-sulfopropoxy)but-2-enoyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 3-[(Z)-4-oxo-4-(3-sulfopropoxy)but-2-enoyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 3-[(Z)-4-oxo-4-(3-sulfopropoxy)but-2-enoyl]oxypropane-1-sulfonic acid is O=C(/C=C\C(=O)OCCCS(=O)(=O)O)OCCCS(=O)(=O)O.
What is the InChIKey of 3-[(Z)-4-oxo-4-(3-sulfopropoxy)but-2-enoyl]oxypropane-1-sulfonic acid?
The InChIKey is IKJXIDVHIZQZAW-ARJAWSKDSA-N. The full InChI is InChI=1S/C10H16O10S2/c11-9(19-5-1-7-21(13,14)15)3-4-10(12)20-6-2-8-22(16,17)18/h3-4H,1-2,5-8H2,(H,13,14,15)(H,16,17,18)/b4-3-.
What are the key properties of 3-[(Z)-4-oxo-4-(3-sulfopropoxy)but-2-enoyl]oxypropane-1-sulfonic acid?
3-[(Z)-4-oxo-4-(3-sulfopropoxy)but-2-enoyl]oxypropane-1-sulfonic acid has a molecular weight of 360.36 g/mol, XLogP of -0.82, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-4-oxo-4-(3-sulfopropoxy)but-2-enoyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 87428104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).