2-methyl-1-oxo-5-phenylpenta-2,4-diene-1-sulfonic acid

C12H12O4S — CID 87897084

IUPAC2-methyl-1-oxo-5-phenylpenta-2,4-diene-1-sulfonic acid
SMILESCC(=CC=Cc1ccccc1)C(=O)S(=O)(=O)O
InChIInChI=1S/C12H12O4S/c1-10(12(13)17(14,15)16)6-5-9-11-7-3-2-4-8-11/h2-9H,1H3,(H,14,15,16)
InChIKeyKPTLOKCAJJIOGP-UHFFFAOYSA-N
MW252.29 g/mol
LogP2.06
Rot. Bonds3

About 2-methyl-1-oxo-5-phenylpenta-2,4-diene-1-sulfonic acid

2-methyl-1-oxo-5-phenylpenta-2,4-diene-1-sulfonic acid (PubChem CID 87897084) has the molecular formula C12H12O4S and a molecular weight of 252.29 g/mol. Its IUPAC name is 2-methyl-1-oxo-5-phenylpenta-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name2-methyl-1-oxo-5-phenylpenta-2,4-diene-1-sulfonic acid
PubChem CID87897084
Molecular FormulaC12H12O4S
Molecular Weight252.29 g/mol
Exact Mass252.05
IUPAC Name2-methyl-1-oxo-5-phenylpenta-2,4-diene-1-sulfonic acid
SMILESCC(=CC=Cc1ccccc1)C(=O)S(=O)(=O)O
InChIInChI=1S/C12H12O4S/c1-10(12(13)17(14,15)16)6-5-9-11-7-3-2-4-8-11/h2-9H,1H3,(H,14,15,16)
InChIKeyKPTLOKCAJJIOGP-UHFFFAOYSA-N
XLogP2.06
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-oxo-5-phenylpenta-2,4-diene-1-sulfonic acid?
The IUPAC name of 2-methyl-1-oxo-5-phenylpenta-2,4-diene-1-sulfonic acid (CID 87897084) is 2-methyl-1-oxo-5-phenylpenta-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 2-methyl-1-oxo-5-phenylpenta-2,4-diene-1-sulfonic acid?
The canonical SMILES for 2-methyl-1-oxo-5-phenylpenta-2,4-diene-1-sulfonic acid is CC(=CC=Cc1ccccc1)C(=O)S(=O)(=O)O.
What is the InChIKey of 2-methyl-1-oxo-5-phenylpenta-2,4-diene-1-sulfonic acid?
The InChIKey is KPTLOKCAJJIOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4S/c1-10(12(13)17(14,15)16)6-5-9-11-7-3-2-4-8-11/h2-9H,1H3,(H,14,15,16).
What are the key properties of 2-methyl-1-oxo-5-phenylpenta-2,4-diene-1-sulfonic acid?
2-methyl-1-oxo-5-phenylpenta-2,4-diene-1-sulfonic acid has a molecular weight of 252.29 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-oxo-5-phenylpenta-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 87897084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).