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

C14H14O6S — CID 154254621

IUPAC4-[hydroxy(phenyl)methylidene]-1-methoxy-5-oxocyclohex-2-ene-1-sulfonic acid
SMILESCOC1(S(=O)(=O)O)C=CC(=C(O)c2ccccc2)C(=O)C1
InChIInChI=1S/C14H14O6S/c1-20-14(21(17,18)19)8-7-11(12(15)9-14)13(16)10-5-3-2-4-6-10/h2-8,16H,9H2,1H3,(H,17,18,19)
InChIKeyWGMANQPLXQUGJN-UHFFFAOYSA-N
MW310.33 g/mol
LogP1.72
Rot. Bonds3

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

4-[hydroxy(phenyl)methylidene]-1-methoxy-5-oxocyclohex-2-ene-1-sulfonic acid (PubChem CID 154254621) has the molecular formula C14H14O6S and a molecular weight of 310.33 g/mol. Its IUPAC name is 4-[hydroxy(phenyl)methylidene]-1-methoxy-5-oxocyclohex-2-ene-1-sulfonic acid.

Molecular Properties

Compound Name4-[hydroxy(phenyl)methylidene]-1-methoxy-5-oxocyclohex-2-ene-1-sulfonic acid
PubChem CID154254621
Molecular FormulaC14H14O6S
Molecular Weight310.33 g/mol
Exact Mass310.05
IUPAC Name4-[hydroxy(phenyl)methylidene]-1-methoxy-5-oxocyclohex-2-ene-1-sulfonic acid
SMILESCOC1(S(=O)(=O)O)C=CC(=C(O)c2ccccc2)C(=O)C1
InChIInChI=1S/C14H14O6S/c1-20-14(21(17,18)19)8-7-11(12(15)9-14)13(16)10-5-3-2-4-6-10/h2-8,16H,9H2,1H3,(H,17,18,19)
InChIKeyWGMANQPLXQUGJN-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-[hydroxy(phenyl)methylidene]-5-methoxy-5-propoxycyclohex-3-en-1-one
CID 175043017
2-[hydroxy(phenyl)methylidene]-5-methoxy-5-[(2-methylpropan-2-yl)oxy]cyclohex-3-en-1-one
CID 175041410
2-[hydroxy(phenyl)methylidene]-5,5-bis[(2-methylpropan-2-yl)oxy]cyclohex-3-en-1-one
CID 175044376
(6,6-dihydroxy-4-methoxycyclohexa-2,4-dien-1-yl)-phenylmethanone;2-[hydroxy(phenyl)methylidene]-5-methoxy-5-methylcyclohex-3-en-1-one
CID 66608147
2-[1-hydroxy-4-[hydroxy(phenyl)methylidene]-5-oxocyclohex-2-en-1-yl]oxyethyl 2-methylprop-2-enoate
CID 174762199
5,5-dihydroxy-2-[hydroxy-(2-hydroxyphenyl)methylidene]cyclohex-3-en-1-one
CID 66681976
5-[hydroxy(phenyl)methylidene]-2-methoxy-4-oxocyclohex-2-ene-1-sulfonic acid
CID 163789851
benzoic acid;sulfo hydrogen sulfate
CID 174783789
(2E)-3-butylimino-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one
CID 135627578
1-methoxy-4-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 175187792
(4-benzoylphenyl)-phenylmethanone;ethane;methoxymethane
CID 91498275
(4-chloro-2-methyl-4-methylsulfonylcyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 174352876

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy(phenyl)methylidene]-1-methoxy-5-oxocyclohex-2-ene-1-sulfonic acid?
The IUPAC name of 4-[hydroxy(phenyl)methylidene]-1-methoxy-5-oxocyclohex-2-ene-1-sulfonic acid (CID 154254621) is 4-[hydroxy(phenyl)methylidene]-1-methoxy-5-oxocyclohex-2-ene-1-sulfonic acid.
What is the SMILES notation for 4-[hydroxy(phenyl)methylidene]-1-methoxy-5-oxocyclohex-2-ene-1-sulfonic acid?
The canonical SMILES for 4-[hydroxy(phenyl)methylidene]-1-methoxy-5-oxocyclohex-2-ene-1-sulfonic acid is COC1(S(=O)(=O)O)C=CC(=C(O)c2ccccc2)C(=O)C1.
What is the InChIKey of 4-[hydroxy(phenyl)methylidene]-1-methoxy-5-oxocyclohex-2-ene-1-sulfonic acid?
The InChIKey is WGMANQPLXQUGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O6S/c1-20-14(21(17,18)19)8-7-11(12(15)9-14)13(16)10-5-3-2-4-6-10/h2-8,16H,9H2,1H3,(H,17,18,19).
What are the key properties of 4-[hydroxy(phenyl)methylidene]-1-methoxy-5-oxocyclohex-2-ene-1-sulfonic acid?
4-[hydroxy(phenyl)methylidene]-1-methoxy-5-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 4-[hydroxy(phenyl)methylidene]-1-methoxy-5-oxocyclohex-2-ene-1-sulfonic acid is sourced from PubChem (CID 154254621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).