[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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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).