[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-methylphenyl]methanol

C20H26O4S — CID 58082934

IUPAC[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-methylphenyl]methanol
SMILESCc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(CO)c1C
InChIInChI=1S/C20H26O4S/c1-14-11-18(24-9-6-10-25(4,22)23)12-15(2)20(14)19-8-5-7-17(13-21)16(19)3/h5,7-8,11-12,21H,6,9-10,13H2,1-4H3
InChIKeyXOZHHUOJNIYDEI-UHFFFAOYSA-N
MW362.49 g/mol
LogP3.58
Rot. Bonds7

About [3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-methylphenyl]methanol

[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-methylphenyl]methanol (PubChem CID 58082934) has the molecular formula C20H26O4S and a molecular weight of 362.49 g/mol. Its IUPAC name is [3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-methylphenyl]methanol.

Molecular Properties

Compound Name[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-methylphenyl]methanol
PubChem CID58082934
Molecular FormulaC20H26O4S
Molecular Weight362.49 g/mol
Exact Mass362.16
IUPAC Name[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-methylphenyl]methanol
SMILESCc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(CO)c1C
InChIInChI=1S/C20H26O4S/c1-14-11-18(24-9-6-10-25(4,22)23)12-15(2)20(14)19-8-5-7-17(13-21)16(19)3/h5,7-8,11-12,21H,6,9-10,13H2,1-4H3
InChIKeyXOZHHUOJNIYDEI-UHFFFAOYSA-N
XLogP3.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-methyl-3-(3-methylsulfonylpropoxy)-5,7-dihydrobenzo[d][2]benzoxepin-8-yl]methanol
CID 118619524
3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]aniline
CID 72695571
[2-[3-(hydroxymethyl)phenyl]-3-methyl-5-(3-methylsulfonylpropoxy)phenyl]methyl acetate
CID 59342573
[3-[4-(2-aminoethoxy)-2,6-dimethylphenyl]-2-methylphenyl]methyl acetate
CID 58083163
2-methyl-4-(3-methylsulfonylpropoxy)phenol
CID 70926847
cyclopropyl 3-[[10-methyl-8-(3-methylsulfonylpropoxy)-6H-benzo[c]chromen-4-yl]methylamino]benzoate
CID 175139526
1-bromo-2-methyl-4-(3-methylsulfonylpropoxy)benzene
CID 81301844
2-buta-1,3-dien-2-yl-1,3-dimethyl-5-(3-methylsulfonylpropoxy)benzene
CID 123584849
2-[(3S)-6-[[15-methyl-13-(3-methylsulfonylpropoxy)-6-tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 86270641
4-[[3-[4-(2,3-dihydroxy-2-methylpropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde
CID 59544558
(1S)-1-[3-(3-methylsulfonylpropoxy)phenyl]ethanol
CID 78933948
2-methylpropan-2-ol;4-(3-methylsulfonylpropoxy)tricyclo[6.3.1.02,7]dodeca-1(11),2(7),3,5,8(12),9-hexaene
CID 67129345

Frequently Asked Questions

What is the IUPAC name of [3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-methylphenyl]methanol?
The IUPAC name of [3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-methylphenyl]methanol (CID 58082934) is [3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-methylphenyl]methanol.
What is the SMILES notation for [3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-methylphenyl]methanol?
The canonical SMILES for [3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-methylphenyl]methanol is Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(CO)c1C.
What is the InChIKey of [3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-methylphenyl]methanol?
The InChIKey is XOZHHUOJNIYDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4S/c1-14-11-18(24-9-6-10-25(4,22)23)12-15(2)20(14)19-8-5-7-17(13-21)16(19)3/h5,7-8,11-12,21H,6,9-10,13H2,1-4H3.
What are the key properties of [3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-methylphenyl]methanol?
[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-methylphenyl]methanol has a molecular weight of 362.49 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-methylphenyl]methanol is sourced from PubChem (CID 58082934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).