5-[hydroxy(phenyl)methylidene]-2-methoxy-4-oxocyclohex-2-ene-1-sulfonic acid

C14H14O6S — CID 163789851

IUPAC5-[hydroxy(phenyl)methylidene]-2-methoxy-4-oxocyclohex-2-ene-1-sulfonic acid
SMILESCOC1=CC(=O)C(=C(O)c2ccccc2)CC1S(=O)(=O)O
InChIInChI=1S/C14H14O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-6,8,13,16H,7H2,1H3,(H,17,18,19)
InChIKeyHVRRVFFSLIXNOI-UHFFFAOYSA-N
MW310.33 g/mol
LogP1.72
Rot. Bonds3

About 5-[hydroxy(phenyl)methylidene]-2-methoxy-4-oxocyclohex-2-ene-1-sulfonic acid

5-[hydroxy(phenyl)methylidene]-2-methoxy-4-oxocyclohex-2-ene-1-sulfonic acid (PubChem CID 163789851) has the molecular formula C14H14O6S and a molecular weight of 310.33 g/mol. Its IUPAC name is 5-[hydroxy(phenyl)methylidene]-2-methoxy-4-oxocyclohex-2-ene-1-sulfonic acid.

Molecular Properties

Compound Name5-[hydroxy(phenyl)methylidene]-2-methoxy-4-oxocyclohex-2-ene-1-sulfonic acid
PubChem CID163789851
Molecular FormulaC14H14O6S
Molecular Weight310.33 g/mol
Exact Mass310.05
IUPAC Name5-[hydroxy(phenyl)methylidene]-2-methoxy-4-oxocyclohex-2-ene-1-sulfonic acid
SMILESCOC1=CC(=O)C(=C(O)c2ccccc2)CC1S(=O)(=O)O
InChIInChI=1S/C14H14O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-6,8,13,16H,7H2,1H3,(H,17,18,19)
InChIKeyHVRRVFFSLIXNOI-UHFFFAOYSA-N
XLogP1.72
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-Benzoyl-1-hydroxy-5-methoxycyclohexa-2,5-diene-1-sulfonic acid
CID 87285072
2-Benzoyl-1-hydroxy-5-methoxycyclohexa-2,4-diene-1-sulfonic acid
CID 87285073
6-Hydroxy-3-[hydroxy(phenyl)methylidene]-6-methoxy-4-oxocyclohexene-1-sulfonic acid
CID 154091480
4-[Hydroxy(phenyl)methylidene]-1-methoxy-5-oxocyclohex-2-ene-1-sulfonic acid
CID 154254621
Sodium;6-[hydroxy(phenyl)methylidene]-3-methoxycyclohexa-2,4-dien-1-one;sulfur trioxide
CID 161768547
6-[Hydroxy(phenyl)methylidene]-3-methoxycyclohex-2-en-1-one
CID 164115218
6-[Hydroxy(phenyl)methylidene]-3-methoxy-4-sulfonylcyclohex-2-en-1-one
CID 173012449
6-[Hydroxy(phenyl)methylidene]-3-methoxy-4-sulfonylcyclohex-2-en-1-one;trihydrate
CID 173461336
3-[Hydroxy(phenyl)methylidene]-6-methoxy-4-oxocyclohepta-1,5-diene-1-sulfonic acid
CID 173701045
(Z)-2-methoxy-2-methylsulfonyl-1-phenylethenol
CID 134871719

Frequently Asked Questions

What is the IUPAC name of 5-[hydroxy(phenyl)methylidene]-2-methoxy-4-oxocyclohex-2-ene-1-sulfonic acid?
The IUPAC name of 5-[hydroxy(phenyl)methylidene]-2-methoxy-4-oxocyclohex-2-ene-1-sulfonic acid (CID 163789851) is 5-[hydroxy(phenyl)methylidene]-2-methoxy-4-oxocyclohex-2-ene-1-sulfonic acid.
What is the SMILES notation for 5-[hydroxy(phenyl)methylidene]-2-methoxy-4-oxocyclohex-2-ene-1-sulfonic acid?
The canonical SMILES for 5-[hydroxy(phenyl)methylidene]-2-methoxy-4-oxocyclohex-2-ene-1-sulfonic acid is COC1=CC(=O)C(=C(O)c2ccccc2)CC1S(=O)(=O)O.
What is the InChIKey of 5-[hydroxy(phenyl)methylidene]-2-methoxy-4-oxocyclohex-2-ene-1-sulfonic acid?
The InChIKey is HVRRVFFSLIXNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-6,8,13,16H,7H2,1H3,(H,17,18,19).
What are the key properties of 5-[hydroxy(phenyl)methylidene]-2-methoxy-4-oxocyclohex-2-ene-1-sulfonic acid?
5-[hydroxy(phenyl)methylidene]-2-methoxy-4-oxocyclohex-2-ene-1-sulfonic acid has a molecular weight of 310.33 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[hydroxy(phenyl)methylidene]-2-methoxy-4-oxocyclohex-2-ene-1-sulfonic acid is sourced from PubChem (CID 163789851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).