4-hydroxy-4-sulfinobut-2-enoic acid

C4H6O5S — CID 90825459

IUPAC4-hydroxy-4-sulfinobut-2-enoic acid
SMILESO=C(O)C=CC(O)S(=O)O
InChIInChI=1S/C4H6O5S/c5-3(6)1-2-4(7)10(8)9/h1-2,4,7H,(H,5,6)(H,8,9)
InChIKeyRQZTZGJMPLYBQG-UHFFFAOYSA-N
MW166.15 g/mol
LogP-0.83
Rot. Bonds3

About 4-hydroxy-4-sulfinobut-2-enoic acid

4-hydroxy-4-sulfinobut-2-enoic acid (PubChem CID 90825459) has the molecular formula C4H6O5S and a molecular weight of 166.15 g/mol. Its IUPAC name is 4-hydroxy-4-sulfinobut-2-enoic acid.

Molecular Properties

Compound Name4-hydroxy-4-sulfinobut-2-enoic acid
PubChem CID90825459
Molecular FormulaC4H6O5S
Molecular Weight166.15 g/mol
Exact Mass165.99
IUPAC Name4-hydroxy-4-sulfinobut-2-enoic acid
SMILESO=C(O)C=CC(O)S(=O)O
InChIInChI=1S/C4H6O5S/c5-3(6)1-2-4(7)10(8)9/h1-2,4,7H,(H,5,6)(H,8,9)
InChIKeyRQZTZGJMPLYBQG-UHFFFAOYSA-N
XLogP-0.83
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.15
LogP ≤ 5-0.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 4-hydroxy-4-sulfinobut-2-enoic acid?
The IUPAC name of 4-hydroxy-4-sulfinobut-2-enoic acid (CID 90825459) is 4-hydroxy-4-sulfinobut-2-enoic acid.
What is the SMILES notation for 4-hydroxy-4-sulfinobut-2-enoic acid?
The canonical SMILES for 4-hydroxy-4-sulfinobut-2-enoic acid is O=C(O)C=CC(O)S(=O)O.
What is the InChIKey of 4-hydroxy-4-sulfinobut-2-enoic acid?
The InChIKey is RQZTZGJMPLYBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O5S/c5-3(6)1-2-4(7)10(8)9/h1-2,4,7H,(H,5,6)(H,8,9).
What are the key properties of 4-hydroxy-4-sulfinobut-2-enoic acid?
4-hydroxy-4-sulfinobut-2-enoic acid has a molecular weight of 166.15 g/mol, XLogP of -0.83, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-sulfinobut-2-enoic acid is sourced from PubChem (CID 90825459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).