[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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Related Compounds

[(3S)-6-[[3-[2-(acetyloxymethyl)-6-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl] propanoate
CID 91458798
3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]aniline
CID 72695571
2-[6-[[3-[2-(hydroxymethyl)-6-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]acetic acid
CID 121471794
[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-methylphenyl]methanol
CID 58082934
ethane;1-methylsulfonylbutane;[3-(2,4,6-trimethylphenyl)phenyl]methanol
CID 144566107
[5-acetyloxy-2-(3-formylphenyl)-3-methylphenyl]methyl acetate
CID 59342569
4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 72549655
2-[3-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid
CID 71696726
6-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-5-fluoro-1-benzofuran
CID 141318546
2-[5-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-3-methylidene-1,2-dihydroinden-1-yl]acetic acid
CID 91663309
3-[(1S)-5-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]prop-1-en-2-ol
CID 129156077
[3-[4-(2-aminoethoxy)-2,6-dimethylphenyl]-2-methylphenyl]methyl acetate
CID 58083163

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).