4-hydroxy-5-sulfonatooxyoxane-2-carboxylate;propanal

C9H14O9S-2 — CID 91599455

IUPAC4-hydroxy-5-sulfonatooxyoxane-2-carboxylate;propanal
SMILESCCC=O.O=C([O-])C1CC(O)C(OS(=O)(=O)[O-])CO1
InChIInChI=1S/C6H10O8S.C3H6O/c7-3-1-4(6(8)9)13-2-5(3)14-15(10,11)12;1-2-3-4/h3-5,7H,1-2H2,(H,8,9)(H,10,11,12);3H,2H2,1H3/p-2
InChIKeyIITUXYCTNPZZPI-UHFFFAOYSA-L
MW298.27 g/mol
LogP-2.67
Rot. Bonds4

About 4-hydroxy-5-sulfonatooxyoxane-2-carboxylate;propanal

4-hydroxy-5-sulfonatooxyoxane-2-carboxylate;propanal (PubChem CID 91599455) has the molecular formula C9H14O9S-2 and a molecular weight of 298.27 g/mol. Its IUPAC name is 4-hydroxy-5-sulfonatooxyoxane-2-carboxylate;propanal.

Molecular Properties

Compound Name4-hydroxy-5-sulfonatooxyoxane-2-carboxylate;propanal
PubChem CID91599455
Molecular FormulaC9H14O9S-2
Molecular Weight298.27 g/mol
Exact Mass298.04
IUPAC Name4-hydroxy-5-sulfonatooxyoxane-2-carboxylate;propanal
SMILESCCC=O.O=C([O-])C1CC(O)C(OS(=O)(=O)[O-])CO1
InChIInChI=1S/C6H10O8S.C3H6O/c7-3-1-4(6(8)9)13-2-5(3)14-15(10,11)12;1-2-3-4/h3-5,7H,1-2H2,(H,8,9)(H,10,11,12);3H,2H2,1H3/p-2
InChIKeyIITUXYCTNPZZPI-UHFFFAOYSA-L
XLogP-2.67
TPSA153.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 5-2.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-sulfonatooxyoxane-2-carboxylate;propanal?
The IUPAC name of 4-hydroxy-5-sulfonatooxyoxane-2-carboxylate;propanal (CID 91599455) is 4-hydroxy-5-sulfonatooxyoxane-2-carboxylate;propanal.
What is the SMILES notation for 4-hydroxy-5-sulfonatooxyoxane-2-carboxylate;propanal?
The canonical SMILES for 4-hydroxy-5-sulfonatooxyoxane-2-carboxylate;propanal is CCC=O.O=C([O-])C1CC(O)C(OS(=O)(=O)[O-])CO1.
What is the InChIKey of 4-hydroxy-5-sulfonatooxyoxane-2-carboxylate;propanal?
The InChIKey is IITUXYCTNPZZPI-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H10O8S.C3H6O/c7-3-1-4(6(8)9)13-2-5(3)14-15(10,11)12;1-2-3-4/h3-5,7H,1-2H2,(H,8,9)(H,10,11,12);3H,2H2,1H3/p-2.
What are the key properties of 4-hydroxy-5-sulfonatooxyoxane-2-carboxylate;propanal?
4-hydroxy-5-sulfonatooxyoxane-2-carboxylate;propanal has a molecular weight of 298.27 g/mol, XLogP of -2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-sulfonatooxyoxane-2-carboxylate;propanal is sourced from PubChem (CID 91599455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).