6-hydroxy-3-[hydroxy(phenyl)methylidene]-6-methoxy-4-oxocyclohexene-1-sulfonic acid

C14H14O7S — CID 154091480

IUPAC6-hydroxy-3-[hydroxy(phenyl)methylidene]-6-methoxy-4-oxocyclohexene-1-sulfonic acid
SMILESCOC1(O)CC(=O)C(=C(O)c2ccccc2)C=C1S(=O)(=O)O
InChIInChI=1S/C14H14O7S/c1-21-14(17)8-11(15)10(7-12(14)22(18,19)20)13(16)9-5-3-2-4-6-9/h2-7,16-17H,8H2,1H3,(H,18,19,20)
InChIKeyFBAIXRDHCRTRKJ-UHFFFAOYSA-N
MW326.33 g/mol
LogP1.04
Rot. Bonds3

About 6-hydroxy-3-[hydroxy(phenyl)methylidene]-6-methoxy-4-oxocyclohexene-1-sulfonic acid

6-hydroxy-3-[hydroxy(phenyl)methylidene]-6-methoxy-4-oxocyclohexene-1-sulfonic acid (PubChem CID 154091480) has the molecular formula C14H14O7S and a molecular weight of 326.33 g/mol. Its IUPAC name is 6-hydroxy-3-[hydroxy(phenyl)methylidene]-6-methoxy-4-oxocyclohexene-1-sulfonic acid.

Molecular Properties

Compound Name6-hydroxy-3-[hydroxy(phenyl)methylidene]-6-methoxy-4-oxocyclohexene-1-sulfonic acid
PubChem CID154091480
Molecular FormulaC14H14O7S
Molecular Weight326.33 g/mol
Exact Mass326.05
IUPAC Name6-hydroxy-3-[hydroxy(phenyl)methylidene]-6-methoxy-4-oxocyclohexene-1-sulfonic acid
SMILESCOC1(O)CC(=O)C(=C(O)c2ccccc2)C=C1S(=O)(=O)O
InChIInChI=1S/C14H14O7S/c1-21-14(17)8-11(15)10(7-12(14)22(18,19)20)13(16)9-5-3-2-4-6-9/h2-7,16-17H,8H2,1H3,(H,18,19,20)
InChIKeyFBAIXRDHCRTRKJ-UHFFFAOYSA-N
XLogP1.04
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-3-[hydroxy(phenyl)methylidene]-6-methoxy-4-oxocyclohexene-1-sulfonic acid?
The IUPAC name of 6-hydroxy-3-[hydroxy(phenyl)methylidene]-6-methoxy-4-oxocyclohexene-1-sulfonic acid (CID 154091480) is 6-hydroxy-3-[hydroxy(phenyl)methylidene]-6-methoxy-4-oxocyclohexene-1-sulfonic acid.
What is the SMILES notation for 6-hydroxy-3-[hydroxy(phenyl)methylidene]-6-methoxy-4-oxocyclohexene-1-sulfonic acid?
The canonical SMILES for 6-hydroxy-3-[hydroxy(phenyl)methylidene]-6-methoxy-4-oxocyclohexene-1-sulfonic acid is COC1(O)CC(=O)C(=C(O)c2ccccc2)C=C1S(=O)(=O)O.
What is the InChIKey of 6-hydroxy-3-[hydroxy(phenyl)methylidene]-6-methoxy-4-oxocyclohexene-1-sulfonic acid?
The InChIKey is FBAIXRDHCRTRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O7S/c1-21-14(17)8-11(15)10(7-12(14)22(18,19)20)13(16)9-5-3-2-4-6-9/h2-7,16-17H,8H2,1H3,(H,18,19,20).
What are the key properties of 6-hydroxy-3-[hydroxy(phenyl)methylidene]-6-methoxy-4-oxocyclohexene-1-sulfonic acid?
6-hydroxy-3-[hydroxy(phenyl)methylidene]-6-methoxy-4-oxocyclohexene-1-sulfonic acid has a molecular weight of 326.33 g/mol, XLogP of 1.04, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-3-[hydroxy(phenyl)methylidene]-6-methoxy-4-oxocyclohexene-1-sulfonic acid is sourced from PubChem (CID 154091480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).