6-(4-methoxyphenyl)-6-methylcyclohexa-2,4-diene-1-sulfonic acid

C14H16O4S — CID 175832316

IUPAC6-(4-methoxyphenyl)-6-methylcyclohexa-2,4-diene-1-sulfonic acid
SMILESCOc1ccc(C2(C)C=CC=CC2S(=O)(=O)O)cc1
InChIInChI=1S/C14H16O4S/c1-14(11-6-8-12(18-2)9-7-11)10-4-3-5-13(14)19(15,16)17/h3-10,13H,1-2H3,(H,15,16,17)
InChIKeyFMMRQEBAHQPIRB-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.34
Rot. Bonds3

About 6-(4-methoxyphenyl)-6-methylcyclohexa-2,4-diene-1-sulfonic acid

6-(4-methoxyphenyl)-6-methylcyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 175832316) has the molecular formula C14H16O4S and a molecular weight of 280.35 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-6-methylcyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-6-methylcyclohexa-2,4-diene-1-sulfonic acid
PubChem CID175832316
Molecular FormulaC14H16O4S
Molecular Weight280.35 g/mol
Exact Mass280.08
IUPAC Name6-(4-methoxyphenyl)-6-methylcyclohexa-2,4-diene-1-sulfonic acid
SMILESCOc1ccc(C2(C)C=CC=CC2S(=O)(=O)O)cc1
InChIInChI=1S/C14H16O4S/c1-14(11-6-8-12(18-2)9-7-11)10-4-3-5-13(14)19(15,16)17/h3-10,13H,1-2H3,(H,15,16,17)
InChIKeyFMMRQEBAHQPIRB-UHFFFAOYSA-N
XLogP2.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.34
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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Related Compounds

3-[6-cyano-5-(4-methoxyphenyl)-5-methylcyclohexa-1,3-dien-1-yl]prop-2-enoic acid
CID 67226377
hydroxy-(6-methoxynaphthalen-2-yl)methanesulfonic acid
CID 4161166
hydroxy-(4-methoxyphenyl)-oxo-sulfanylidene-lambda6-sulfane
CID 6912594
1-methoxy-4-[(1R,2S)-2-(4-methoxyphenyl)-1-methylcyclopropyl]benzene
CID 778703
iron;6-methoxynaphthalene-2-sulfonic acid
CID 87610362
2-[1-(4-methoxyphenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile
CID 175435857
(6-methoxynaphthalen-2-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 66477818
1-(4-methoxyphenyl)ethyl hydrogen sulfate
CID 155167289
CID 131854773
CID 131854773
2-(4-methoxyphenyl)-1,3-dihydroinden-2-ol
CID 15112860
sodium;hydride;4-methoxybenzenethiol;sulfuric acid
CID 174920151
(1S)-1-(4-methoxyphenyl)sulfonylethanol
CID 95474142

Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyphenyl)-6-methylcyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of 6-(4-methoxyphenyl)-6-methylcyclohexa-2,4-diene-1-sulfonic acid (CID 175832316) is 6-(4-methoxyphenyl)-6-methylcyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 6-(4-methoxyphenyl)-6-methylcyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for 6-(4-methoxyphenyl)-6-methylcyclohexa-2,4-diene-1-sulfonic acid is COc1ccc(C2(C)C=CC=CC2S(=O)(=O)O)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)-6-methylcyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is FMMRQEBAHQPIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4S/c1-14(11-6-8-12(18-2)9-7-11)10-4-3-5-13(14)19(15,16)17/h3-10,13H,1-2H3,(H,15,16,17).
What are the key properties of 6-(4-methoxyphenyl)-6-methylcyclohexa-2,4-diene-1-sulfonic acid?
6-(4-methoxyphenyl)-6-methylcyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 280.35 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-6-methylcyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 175832316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).