(E)-5-ethoxy-2-hydroxy-5-oxopent-3-ene-2-sulfinic acid

C7H12O5S — CID 87186140

IUPAC(E)-5-ethoxy-2-hydroxy-5-oxopent-3-ene-2-sulfinic acid
SMILESCCOC(=O)/C=C/C(C)(O)S(=O)O
InChIInChI=1S/C7H12O5S/c1-3-12-6(8)4-5-7(2,9)13(10)11/h4-5,9H,3H2,1-2H3,(H,10,11)/b5-4+
InChIKeyZQRBLFSMNPCSDJ-SNAWJCMRSA-N
MW208.23 g/mol
LogP0.04
Rot. Bonds4

About (E)-5-ethoxy-2-hydroxy-5-oxopent-3-ene-2-sulfinic acid

(E)-5-ethoxy-2-hydroxy-5-oxopent-3-ene-2-sulfinic acid (PubChem CID 87186140) has the molecular formula C7H12O5S and a molecular weight of 208.23 g/mol. Its IUPAC name is (E)-5-ethoxy-2-hydroxy-5-oxopent-3-ene-2-sulfinic acid.

Molecular Properties

Compound Name(E)-5-ethoxy-2-hydroxy-5-oxopent-3-ene-2-sulfinic acid
PubChem CID87186140
Molecular FormulaC7H12O5S
Molecular Weight208.23 g/mol
Exact Mass208.04
IUPAC Name(E)-5-ethoxy-2-hydroxy-5-oxopent-3-ene-2-sulfinic acid
SMILESCCOC(=O)/C=C/C(C)(O)S(=O)O
InChIInChI=1S/C7H12O5S/c1-3-12-6(8)4-5-7(2,9)13(10)11/h4-5,9H,3H2,1-2H3,(H,10,11)/b5-4+
InChIKeyZQRBLFSMNPCSDJ-SNAWJCMRSA-N
XLogP0.04
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-5-ethoxy-2-hydroxy-5-oxopent-3-ene-2-sulfinic acid?
The IUPAC name of (E)-5-ethoxy-2-hydroxy-5-oxopent-3-ene-2-sulfinic acid (CID 87186140) is (E)-5-ethoxy-2-hydroxy-5-oxopent-3-ene-2-sulfinic acid.
What is the SMILES notation for (E)-5-ethoxy-2-hydroxy-5-oxopent-3-ene-2-sulfinic acid?
The canonical SMILES for (E)-5-ethoxy-2-hydroxy-5-oxopent-3-ene-2-sulfinic acid is CCOC(=O)/C=C/C(C)(O)S(=O)O.
What is the InChIKey of (E)-5-ethoxy-2-hydroxy-5-oxopent-3-ene-2-sulfinic acid?
The InChIKey is ZQRBLFSMNPCSDJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H12O5S/c1-3-12-6(8)4-5-7(2,9)13(10)11/h4-5,9H,3H2,1-2H3,(H,10,11)/b5-4+.
What are the key properties of (E)-5-ethoxy-2-hydroxy-5-oxopent-3-ene-2-sulfinic acid?
(E)-5-ethoxy-2-hydroxy-5-oxopent-3-ene-2-sulfinic acid has a molecular weight of 208.23 g/mol, XLogP of 0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-ethoxy-2-hydroxy-5-oxopent-3-ene-2-sulfinic acid is sourced from PubChem (CID 87186140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).