sodium 4-(1-hydroxy-3-prop-2-enoxypropan-2-yl)oxy-4-oxo-3-sulfobutanoate

C10H15NaO9S — CID 139676672

IUPACsodium 4-(1-hydroxy-3-prop-2-enoxypropan-2-yl)oxy-4-oxo-3-sulfobutanoate
SMILESC=CCOCC(CO)OC(=O)C(CC(=O)[O-])S(=O)(=O)O.[Na+]
InChIInChI=1S/C10H16O9S.Na/c1-2-3-18-6-7(5-11)19-10(14)8(4-9(12)13)20(15,16)17;/h2,7-8,11H,1,3-6H2,(H,12,13)(H,15,16,17);/q;+1/p-1
InChIKeyCZOOXPSAGSYJGE-UHFFFAOYSA-M
MW334.28 g/mol
LogP-5.51
Rot. Bonds10

About sodium 4-(1-hydroxy-3-prop-2-enoxypropan-2-yl)oxy-4-oxo-3-sulfobutanoate

sodium 4-(1-hydroxy-3-prop-2-enoxypropan-2-yl)oxy-4-oxo-3-sulfobutanoate (PubChem CID 139676672) has the molecular formula C10H15NaO9S and a molecular weight of 334.28 g/mol. Its IUPAC name is sodium 4-(1-hydroxy-3-prop-2-enoxypropan-2-yl)oxy-4-oxo-3-sulfobutanoate.

Molecular Properties

Compound Namesodium 4-(1-hydroxy-3-prop-2-enoxypropan-2-yl)oxy-4-oxo-3-sulfobutanoate
PubChem CID139676672
Molecular FormulaC10H15NaO9S
Molecular Weight334.28 g/mol
Exact Mass334.03
IUPAC Namesodium 4-(1-hydroxy-3-prop-2-enoxypropan-2-yl)oxy-4-oxo-3-sulfobutanoate
SMILESC=CCOCC(CO)OC(=O)C(CC(=O)[O-])S(=O)(=O)O.[Na+]
InChIInChI=1S/C10H16O9S.Na/c1-2-3-18-6-7(5-11)19-10(14)8(4-9(12)13)20(15,16)17;/h2,7-8,11H,1,3-6H2,(H,12,13)(H,15,16,17);/q;+1/p-1
InChIKeyCZOOXPSAGSYJGE-UHFFFAOYSA-M
XLogP-5.51
TPSA150.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 5-5.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

magnesium bis(4-oxo-4-prop-2-enoxy-3-sulfobutanoate)
CID 87989144
sodium 4-(1,1-difluoroprop-2-enoxy)-4-oxo-3-sulfobutanoate
CID 88525828
sodium;4-dodecoxy-4-oxo-3-sulfobutanoate;ethane-1,2-diol;prop-1-ene
CID 173494370
potassium;sodium;2-sulfobutanedioate
CID 159603821
sodium;4-(1-fluorobutoxy)-4-oxo-3-sulfobutanoate;bis(heptane)
CID 173402222
disodium;4-amino-1,4-dioxo-1-prop-2-enoxybutane-2-sulfonic acid;hydride
CID 173370072
sodium;4-dodecoxy-4-oxo-3-sulfobutanoate;ethene
CID 158746745
sodium 4-decoxy-4-oxo-3-sulfobutanoate
CID 161399413
(1-carboxyoxy-3-prop-2-enoxypropan-2-yl) hydrogen carbonate
CID 87261802
1-oxo-1-prop-2-enoxypent-4-ene-2-sulfonic acid
CID 156540414
disodium;hexadecane;2-sulfobutanedioate
CID 173377291
3-[2-(1-hydroxy-3-prop-2-enoxypropan-2-yl)oxy-3-prop-2-enoxypropoxy]propane-1,2-diol
CID 172513857

Frequently Asked Questions

What is the IUPAC name of sodium 4-(1-hydroxy-3-prop-2-enoxypropan-2-yl)oxy-4-oxo-3-sulfobutanoate?
The IUPAC name of sodium 4-(1-hydroxy-3-prop-2-enoxypropan-2-yl)oxy-4-oxo-3-sulfobutanoate (CID 139676672) is sodium 4-(1-hydroxy-3-prop-2-enoxypropan-2-yl)oxy-4-oxo-3-sulfobutanoate.
What is the SMILES notation for sodium 4-(1-hydroxy-3-prop-2-enoxypropan-2-yl)oxy-4-oxo-3-sulfobutanoate?
The canonical SMILES for sodium 4-(1-hydroxy-3-prop-2-enoxypropan-2-yl)oxy-4-oxo-3-sulfobutanoate is C=CCOCC(CO)OC(=O)C(CC(=O)[O-])S(=O)(=O)O.[Na+].
What is the InChIKey of sodium 4-(1-hydroxy-3-prop-2-enoxypropan-2-yl)oxy-4-oxo-3-sulfobutanoate?
The InChIKey is CZOOXPSAGSYJGE-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16O9S.Na/c1-2-3-18-6-7(5-11)19-10(14)8(4-9(12)13)20(15,16)17;/h2,7-8,11H,1,3-6H2,(H,12,13)(H,15,16,17);/q;+1/p-1.
What are the key properties of sodium 4-(1-hydroxy-3-prop-2-enoxypropan-2-yl)oxy-4-oxo-3-sulfobutanoate?
sodium 4-(1-hydroxy-3-prop-2-enoxypropan-2-yl)oxy-4-oxo-3-sulfobutanoate has a molecular weight of 334.28 g/mol, XLogP of -5.51, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(1-hydroxy-3-prop-2-enoxypropan-2-yl)oxy-4-oxo-3-sulfobutanoate is sourced from PubChem (CID 139676672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).