(E)-4-hydroxy-4-sulfinopent-2-enoic acid

C5H8O5S — CID 87186331

IUPAC(E)-4-hydroxy-4-sulfinopent-2-enoic acid
SMILESCC(O)(/C=C/C(=O)O)S(=O)O
InChIInChI=1S/C5H8O5S/c1-5(8,11(9)10)3-2-4(6)7/h2-3,8H,1H3,(H,6,7)(H,9,10)/b3-2+
InChIKeyNSIUEBWJOKYPFJ-NSCUHMNNSA-N
MW180.18 g/mol
LogP-0.44
Rot. Bonds3

About (E)-4-hydroxy-4-sulfinopent-2-enoic acid

(E)-4-hydroxy-4-sulfinopent-2-enoic acid (PubChem CID 87186331) has the molecular formula C5H8O5S and a molecular weight of 180.18 g/mol. Its IUPAC name is (E)-4-hydroxy-4-sulfinopent-2-enoic acid.

Molecular Properties

Compound Name(E)-4-hydroxy-4-sulfinopent-2-enoic acid
PubChem CID87186331
Molecular FormulaC5H8O5S
Molecular Weight180.18 g/mol
Exact Mass180.01
IUPAC Name(E)-4-hydroxy-4-sulfinopent-2-enoic acid
SMILESCC(O)(/C=C/C(=O)O)S(=O)O
InChIInChI=1S/C5H8O5S/c1-5(8,11(9)10)3-2-4(6)7/h2-3,8H,1H3,(H,6,7)(H,9,10)/b3-2+
InChIKeyNSIUEBWJOKYPFJ-NSCUHMNNSA-N
XLogP-0.44
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.18
LogP ≤ 5-0.44
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 (E)-4-hydroxy-4-sulfinopent-2-enoic acid?
The IUPAC name of (E)-4-hydroxy-4-sulfinopent-2-enoic acid (CID 87186331) is (E)-4-hydroxy-4-sulfinopent-2-enoic acid.
What is the SMILES notation for (E)-4-hydroxy-4-sulfinopent-2-enoic acid?
The canonical SMILES for (E)-4-hydroxy-4-sulfinopent-2-enoic acid is CC(O)(/C=C/C(=O)O)S(=O)O.
What is the InChIKey of (E)-4-hydroxy-4-sulfinopent-2-enoic acid?
The InChIKey is NSIUEBWJOKYPFJ-NSCUHMNNSA-N. The full InChI is InChI=1S/C5H8O5S/c1-5(8,11(9)10)3-2-4(6)7/h2-3,8H,1H3,(H,6,7)(H,9,10)/b3-2+.
What are the key properties of (E)-4-hydroxy-4-sulfinopent-2-enoic acid?
(E)-4-hydroxy-4-sulfinopent-2-enoic acid has a molecular weight of 180.18 g/mol, XLogP of -0.44, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-hydroxy-4-sulfinopent-2-enoic acid is sourced from PubChem (CID 87186331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).