[2-[3-(hydroxymethyl)phenyl]-3-methyl-5-(3-methylsulfonylpropoxy)phenyl]methyl acetate

C21H26O6S — CID 59342573

IUPAC[2-[3-(hydroxymethyl)phenyl]-3-methyl-5-(3-methylsulfonylpropoxy)phenyl]methyl acetate
SMILESCC(=O)OCc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(CO)c1
InChIInChI=1S/C21H26O6S/c1-15-10-20(26-8-5-9-28(3,24)25)12-19(14-27-16(2)23)21(15)18-7-4-6-17(11-18)13-22/h4,6-7,10-12,22H,5,8-9,13-14H2,1-3H3
InChIKeyAIRMASUASKAPGN-UHFFFAOYSA-N
MW406.50 g/mol
LogP3.03
Rot. Bonds9

About [2-[3-(hydroxymethyl)phenyl]-3-methyl-5-(3-methylsulfonylpropoxy)phenyl]methyl acetate

[2-[3-(hydroxymethyl)phenyl]-3-methyl-5-(3-methylsulfonylpropoxy)phenyl]methyl acetate (PubChem CID 59342573) has the molecular formula C21H26O6S and a molecular weight of 406.50 g/mol. Its IUPAC name is [2-[3-(hydroxymethyl)phenyl]-3-methyl-5-(3-methylsulfonylpropoxy)phenyl]methyl acetate.

Molecular Properties

Compound Name[2-[3-(hydroxymethyl)phenyl]-3-methyl-5-(3-methylsulfonylpropoxy)phenyl]methyl acetate
PubChem CID59342573
Molecular FormulaC21H26O6S
Molecular Weight406.50 g/mol
Exact Mass406.15
IUPAC Name[2-[3-(hydroxymethyl)phenyl]-3-methyl-5-(3-methylsulfonylpropoxy)phenyl]methyl acetate
SMILESCC(=O)OCc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(CO)c1
InChIInChI=1S/C21H26O6S/c1-15-10-20(26-8-5-9-28(3,24)25)12-19(14-27-16(2)23)21(15)18-7-4-6-17(11-18)13-22/h4,6-7,10-12,22H,5,8-9,13-14H2,1-3H3
InChIKeyAIRMASUASKAPGN-UHFFFAOYSA-N
XLogP3.03
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(hydroxymethyl)phenyl]-3-methyl-5-(3-methylsulfonylpropoxy)phenyl]methyl acetate?
The IUPAC name of [2-[3-(hydroxymethyl)phenyl]-3-methyl-5-(3-methylsulfonylpropoxy)phenyl]methyl acetate (CID 59342573) is [2-[3-(hydroxymethyl)phenyl]-3-methyl-5-(3-methylsulfonylpropoxy)phenyl]methyl acetate.
What is the SMILES notation for [2-[3-(hydroxymethyl)phenyl]-3-methyl-5-(3-methylsulfonylpropoxy)phenyl]methyl acetate?
The canonical SMILES for [2-[3-(hydroxymethyl)phenyl]-3-methyl-5-(3-methylsulfonylpropoxy)phenyl]methyl acetate is CC(=O)OCc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(CO)c1.
What is the InChIKey of [2-[3-(hydroxymethyl)phenyl]-3-methyl-5-(3-methylsulfonylpropoxy)phenyl]methyl acetate?
The InChIKey is AIRMASUASKAPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O6S/c1-15-10-20(26-8-5-9-28(3,24)25)12-19(14-27-16(2)23)21(15)18-7-4-6-17(11-18)13-22/h4,6-7,10-12,22H,5,8-9,13-14H2,1-3H3.
What are the key properties of [2-[3-(hydroxymethyl)phenyl]-3-methyl-5-(3-methylsulfonylpropoxy)phenyl]methyl acetate?
[2-[3-(hydroxymethyl)phenyl]-3-methyl-5-(3-methylsulfonylpropoxy)phenyl]methyl acetate has a molecular weight of 406.50 g/mol, XLogP of 3.03, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(hydroxymethyl)phenyl]-3-methyl-5-(3-methylsulfonylpropoxy)phenyl]methyl acetate is sourced from PubChem (CID 59342573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).