formaldehyde;4-oxo-3-sulfonatopentanoate

C6H8O7S-2 — CID 90901620

IUPACformaldehyde;4-oxo-3-sulfonatopentanoate
SMILESC=O.CC(=O)C(CC(=O)[O-])S(=O)(=O)[O-]
InChIInChI=1S/C5H8O6S.CH2O/c1-3(6)4(2-5(7)8)12(9,10)11;1-2/h4H,2H2,1H3,(H,7,8)(H,9,10,11);1H2/p-2
InChIKeySKFTULIFMQJXFL-UHFFFAOYSA-L
MW224.19 g/mol
LogP-2.56
Rot. Bonds4

About formaldehyde;4-oxo-3-sulfonatopentanoate

formaldehyde;4-oxo-3-sulfonatopentanoate (PubChem CID 90901620) has the molecular formula C6H8O7S-2 and a molecular weight of 224.19 g/mol. Its IUPAC name is formaldehyde;4-oxo-3-sulfonatopentanoate.

Molecular Properties

Compound Nameformaldehyde;4-oxo-3-sulfonatopentanoate
PubChem CID90901620
Molecular FormulaC6H8O7S-2
Molecular Weight224.19 g/mol
Exact Mass224.00
IUPAC Nameformaldehyde;4-oxo-3-sulfonatopentanoate
SMILESC=O.CC(=O)C(CC(=O)[O-])S(=O)(=O)[O-]
InChIInChI=1S/C5H8O6S.CH2O/c1-3(6)4(2-5(7)8)12(9,10)11;1-2/h4H,2H2,1H3,(H,7,8)(H,9,10,11);1H2/p-2
InChIKeySKFTULIFMQJXFL-UHFFFAOYSA-L
XLogP-2.56
TPSA131.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.19
LogP ≤ 5-2.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-sulfonatobutanoate
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diazanium;4-dodecoxy-4-oxo-3-sulfonatobutanoate
CID 10386284
6-butoxy-4-oxo-3-sulfonatohexanoate
CID 58669244
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CID 19995630
1,4-dimethoxy-1,4-dioxobutane-2-sulfonate
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potassium;sodium;2-sulfobutanedioate
CID 159603821
disodium;4-(2-dodecoxyethoxy)-4-oxo-3-sulfonatobutanoate
CID 53428491
calcium;dilithium;diacetate;sulfate;trihydrate
CID 173240639
calcium;magnesium;acetate;sulfate
CID 161125656
azanium;calcium;acetate;sulfate
CID 172678515
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CID 158924325

Frequently Asked Questions

What is the IUPAC name of formaldehyde;4-oxo-3-sulfonatopentanoate?
The IUPAC name of formaldehyde;4-oxo-3-sulfonatopentanoate (CID 90901620) is formaldehyde;4-oxo-3-sulfonatopentanoate.
What is the SMILES notation for formaldehyde;4-oxo-3-sulfonatopentanoate?
The canonical SMILES for formaldehyde;4-oxo-3-sulfonatopentanoate is C=O.CC(=O)C(CC(=O)[O-])S(=O)(=O)[O-].
What is the InChIKey of formaldehyde;4-oxo-3-sulfonatopentanoate?
The InChIKey is SKFTULIFMQJXFL-UHFFFAOYSA-L. The full InChI is InChI=1S/C5H8O6S.CH2O/c1-3(6)4(2-5(7)8)12(9,10)11;1-2/h4H,2H2,1H3,(H,7,8)(H,9,10,11);1H2/p-2.
What are the key properties of formaldehyde;4-oxo-3-sulfonatopentanoate?
formaldehyde;4-oxo-3-sulfonatopentanoate has a molecular weight of 224.19 g/mol, XLogP of -2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formaldehyde;4-oxo-3-sulfonatopentanoate is sourced from PubChem (CID 90901620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).