[5-[4-(hydroxymethyl)-2,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate

C21H26O5S — CID 20585506

IUPAC[5-[4-(hydroxymethyl)-2,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate
SMILESCC(C)=CCOc1ccc(-c2cc(C)c(CO)cc2C)cc1OS(C)(=O)=O
InChIInChI=1S/C21H26O5S/c1-14(2)8-9-25-20-7-6-17(12-21(20)26-27(5,23)24)19-11-15(3)18(13-22)10-16(19)4/h6-8,10-12,22H,9,13H2,1-5H3
InChIKeyHTLDTCKALPTSBF-UHFFFAOYSA-N
MW390.50 g/mol
LogP4.15
Rot. Bonds7

About [5-[4-(hydroxymethyl)-2,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate

[5-[4-(hydroxymethyl)-2,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate (PubChem CID 20585506) has the molecular formula C21H26O5S and a molecular weight of 390.50 g/mol. Its IUPAC name is [5-[4-(hydroxymethyl)-2,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate.

Molecular Properties

Compound Name[5-[4-(hydroxymethyl)-2,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate
PubChem CID20585506
Molecular FormulaC21H26O5S
Molecular Weight390.50 g/mol
Exact Mass390.15
IUPAC Name[5-[4-(hydroxymethyl)-2,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate
SMILESCC(C)=CCOc1ccc(-c2cc(C)c(CO)cc2C)cc1OS(C)(=O)=O
InChIInChI=1S/C21H26O5S/c1-14(2)8-9-25-20-7-6-17(12-21(20)26-27(5,23)24)19-11-15(3)18(13-22)10-16(19)4/h6-8,10-12,22H,9,13H2,1-5H3
InChIKeyHTLDTCKALPTSBF-UHFFFAOYSA-N
XLogP4.15
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 54.15
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'}

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Related Compounds

[4-[2,5-dimethyl-4-[4-(4-methylpent-3-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate
CID 23538266
[5-[2,5-dimethyl-4-[(E)-2-methyl-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate
CID 59031506
[5-[4-(4-hydroxyphenyl)-3,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate
CID 58863984
[5-[4-(4-isocyanophenyl)-2,5-dimethoxyphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate
CID 23538285
[5-[4-(4-cyanophenyl)-2,5-dimethoxyphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate
CID 89362140
4-[5-methoxy-4-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-2-methylphenyl]phenol
CID 23539056
[4-[3-(hydroxymethyl)-2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate
CID 23538701
5-[4-(4-fluorophenyl)-2,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenol
CID 23539150
[4-[3,6-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-2-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 23538260
[4-[2,5-dimethoxy-4-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-3-methylsulfonyloxyphenyl]-2-fluorophenyl] methanesulfonate
CID 23538131
5-[2,5-diethyl-4-(4-hydroxyphenyl)phenyl]-2-(3-methylbut-2-enoxy)phenol;[4-[2,5-diethyl-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate;[4-[2,5-dimethyl-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate;[4-[2,5-dimethyl-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate;[2-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethylphenyl] methanesulfonate;4-[4-(3-methoxy-4-phenylmethoxyphenyl)-2,5-dimethylphenyl]phenol;5-[4-(3-methoxy-4-phenylmethoxyphenyl)-2,5-dimethylphenyl]-2-phenylmethoxyphenol
CID 158374523
[4-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2-methoxy-5-methyl-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 23538349

Frequently Asked Questions

What is the IUPAC name of [5-[4-(hydroxymethyl)-2,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate?
The IUPAC name of [5-[4-(hydroxymethyl)-2,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate (CID 20585506) is [5-[4-(hydroxymethyl)-2,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate.
What is the SMILES notation for [5-[4-(hydroxymethyl)-2,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate?
The canonical SMILES for [5-[4-(hydroxymethyl)-2,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate is CC(C)=CCOc1ccc(-c2cc(C)c(CO)cc2C)cc1OS(C)(=O)=O.
What is the InChIKey of [5-[4-(hydroxymethyl)-2,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate?
The InChIKey is HTLDTCKALPTSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O5S/c1-14(2)8-9-25-20-7-6-17(12-21(20)26-27(5,23)24)19-11-15(3)18(13-22)10-16(19)4/h6-8,10-12,22H,9,13H2,1-5H3.
What are the key properties of [5-[4-(hydroxymethyl)-2,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate?
[5-[4-(hydroxymethyl)-2,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate has a molecular weight of 390.50 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(hydroxymethyl)-2,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate is sourced from PubChem (CID 20585506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).