6-oxo-3-(2-phenylpropan-2-yl)cyclohexa-1,3-diene-1-sulfonic acid

C15H16O4S — CID 165375477

IUPAC6-oxo-3-(2-phenylpropan-2-yl)cyclohexa-1,3-diene-1-sulfonic acid
SMILESCC(C)(C1=CCC(=O)C(S(=O)(=O)O)=C1)c1ccccc1
InChIInChI=1S/C15H16O4S/c1-15(2,11-6-4-3-5-7-11)12-8-9-13(16)14(10-12)20(17,18)19/h3-8,10H,9H2,1-2H3,(H,17,18,19)
InChIKeyVMSFOVTYXKDASH-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.64
Rot. Bonds3

About 6-oxo-3-(2-phenylpropan-2-yl)cyclohexa-1,3-diene-1-sulfonic acid

6-oxo-3-(2-phenylpropan-2-yl)cyclohexa-1,3-diene-1-sulfonic acid (PubChem CID 165375477) has the molecular formula C15H16O4S and a molecular weight of 292.36 g/mol. Its IUPAC name is 6-oxo-3-(2-phenylpropan-2-yl)cyclohexa-1,3-diene-1-sulfonic acid.

Molecular Properties

Compound Name6-oxo-3-(2-phenylpropan-2-yl)cyclohexa-1,3-diene-1-sulfonic acid
PubChem CID165375477
Molecular FormulaC15H16O4S
Molecular Weight292.36 g/mol
Exact Mass292.08
IUPAC Name6-oxo-3-(2-phenylpropan-2-yl)cyclohexa-1,3-diene-1-sulfonic acid
SMILESCC(C)(C1=CCC(=O)C(S(=O)(=O)O)=C1)c1ccccc1
InChIInChI=1S/C15H16O4S/c1-15(2,11-6-4-3-5-7-11)12-8-9-13(16)14(10-12)20(17,18)19/h3-8,10H,9H2,1-2H3,(H,17,18,19)
InChIKeyVMSFOVTYXKDASH-UHFFFAOYSA-N
XLogP2.64
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-3-(2-phenylpropan-2-yl)cyclohexa-1,3-diene-1-sulfonic acid?
The IUPAC name of 6-oxo-3-(2-phenylpropan-2-yl)cyclohexa-1,3-diene-1-sulfonic acid (CID 165375477) is 6-oxo-3-(2-phenylpropan-2-yl)cyclohexa-1,3-diene-1-sulfonic acid.
What is the SMILES notation for 6-oxo-3-(2-phenylpropan-2-yl)cyclohexa-1,3-diene-1-sulfonic acid?
The canonical SMILES for 6-oxo-3-(2-phenylpropan-2-yl)cyclohexa-1,3-diene-1-sulfonic acid is CC(C)(C1=CCC(=O)C(S(=O)(=O)O)=C1)c1ccccc1.
What is the InChIKey of 6-oxo-3-(2-phenylpropan-2-yl)cyclohexa-1,3-diene-1-sulfonic acid?
The InChIKey is VMSFOVTYXKDASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4S/c1-15(2,11-6-4-3-5-7-11)12-8-9-13(16)14(10-12)20(17,18)19/h3-8,10H,9H2,1-2H3,(H,17,18,19).
What are the key properties of 6-oxo-3-(2-phenylpropan-2-yl)cyclohexa-1,3-diene-1-sulfonic acid?
6-oxo-3-(2-phenylpropan-2-yl)cyclohexa-1,3-diene-1-sulfonic acid has a molecular weight of 292.36 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-3-(2-phenylpropan-2-yl)cyclohexa-1,3-diene-1-sulfonic acid is sourced from PubChem (CID 165375477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).