[4-(hydroxymethyl)-2-methoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate

C18H20O5S — CID 126128719

IUPAC[4-(hydroxymethyl)-2-methoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
SMILESC=CCc1cc(CO)cc(OC)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H20O5S/c1-4-5-15-10-14(12-19)11-17(22-3)18(15)23-24(20,21)16-8-6-13(2)7-9-16/h4,6-11,19H,1,5,12H2,2-3H3
InChIKeyYDAWWLWZMFFGTO-UHFFFAOYSA-N
MW348.42 g/mol
LogP2.99
Rot. Bonds7

About [4-(hydroxymethyl)-2-methoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate

[4-(hydroxymethyl)-2-methoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate (PubChem CID 126128719) has the molecular formula C18H20O5S and a molecular weight of 348.42 g/mol. Its IUPAC name is [4-(hydroxymethyl)-2-methoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(hydroxymethyl)-2-methoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
PubChem CID126128719
Molecular FormulaC18H20O5S
Molecular Weight348.42 g/mol
Exact Mass348.10
IUPAC Name[4-(hydroxymethyl)-2-methoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
SMILESC=CCc1cc(CO)cc(OC)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H20O5S/c1-4-5-15-10-14(12-19)11-17(22-3)18(15)23-24(20,21)16-8-6-13(2)7-9-16/h4,6-11,19H,1,5,12H2,2-3H3
InChIKeyYDAWWLWZMFFGTO-UHFFFAOYSA-N
XLogP2.99
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-(hydroxymethyl)-2-methoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2,6-dimethoxy-4-(2-sulfanylethyl)phenyl] 4-methylbenzenesulfonate
CID 45112649
[4-[(2,5-dimethylanilino)methyl]-2-ethoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
CID 126142592
[2-ethoxy-4-[(4-ethoxyanilino)methyl]-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
CID 126125792
[2-ethoxy-4-[(2-ethylanilino)methyl]-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
CID 126124320
[2-methoxy-6-prop-2-enyl-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenyl] 4-methylbenzenesulfonate
CID 126078724
[4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2-methoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
CID 126077818
(3-methoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methanol
CID 126116692
[4-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-2-methoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
CID 126081334
[4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylphenyl]methanol
CID 126117483
[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methanol
CID 45371698
[2-methoxy-6-prop-2-enyl-4-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate
CID 126070005
[4-[(2,5-dimethylanilino)methyl]-2-ethoxy-6-prop-2-enylphenyl] 4-chlorobenzenesulfonate
CID 126128165

Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)-2-methoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-(hydroxymethyl)-2-methoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate (CID 126128719) is [4-(hydroxymethyl)-2-methoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-(hydroxymethyl)-2-methoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-(hydroxymethyl)-2-methoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate is C=CCc1cc(CO)cc(OC)c1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [4-(hydroxymethyl)-2-methoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate?
The InChIKey is YDAWWLWZMFFGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O5S/c1-4-5-15-10-14(12-19)11-17(22-3)18(15)23-24(20,21)16-8-6-13(2)7-9-16/h4,6-11,19H,1,5,12H2,2-3H3.
What are the key properties of [4-(hydroxymethyl)-2-methoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate?
[4-(hydroxymethyl)-2-methoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate has a molecular weight of 348.42 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)-2-methoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 126128719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).