2-[(2,6-dimethylphenyl)methylsulfonyl]-1-(3-methoxyphenyl)ethanol

C18H22O4S — CID 111437345

IUPAC2-[(2,6-dimethylphenyl)methylsulfonyl]-1-(3-methoxyphenyl)ethanol
SMILESCOc1cccc(C(O)CS(=O)(=O)Cc2c(C)cccc2C)c1
InChIInChI=1S/C18H22O4S/c1-13-6-4-7-14(2)17(13)11-23(20,21)12-18(19)15-8-5-9-16(10-15)22-3/h4-10,18-19H,11-12H2,1-3H3
InChIKeyXOYADYBIFBKTCV-UHFFFAOYSA-N
MW334.44 g/mol
LogP2.96
Rot. Bonds6

About 2-[(2,6-dimethylphenyl)methylsulfonyl]-1-(3-methoxyphenyl)ethanol

2-[(2,6-dimethylphenyl)methylsulfonyl]-1-(3-methoxyphenyl)ethanol (PubChem CID 111437345) has the molecular formula C18H22O4S and a molecular weight of 334.44 g/mol. Its IUPAC name is 2-[(2,6-dimethylphenyl)methylsulfonyl]-1-(3-methoxyphenyl)ethanol.

Molecular Properties

Compound Name2-[(2,6-dimethylphenyl)methylsulfonyl]-1-(3-methoxyphenyl)ethanol
PubChem CID111437345
Molecular FormulaC18H22O4S
Molecular Weight334.44 g/mol
Exact Mass334.12
IUPAC Name2-[(2,6-dimethylphenyl)methylsulfonyl]-1-(3-methoxyphenyl)ethanol
SMILESCOc1cccc(C(O)CS(=O)(=O)Cc2c(C)cccc2C)c1
InChIInChI=1S/C18H22O4S/c1-13-6-4-7-14(2)17(13)11-23(20,21)12-18(19)15-8-5-9-16(10-15)22-3/h4-10,18-19H,11-12H2,1-3H3
InChIKeyXOYADYBIFBKTCV-UHFFFAOYSA-N
XLogP2.96
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(2,6-dimethylphenyl)methylsulfonyl]-1-(3-methoxyphenyl)ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-chlorophenyl)-2-[(3-methoxyphenyl)methylsulfonyl]ethanol
CID 47562541
(4R)-4-hydroxy-4-(3-methoxyphenyl)butan-2-one
CID 101411477
1-(3-methoxyphenyl)pentane-1,4-diol
CID 81134047
(1R)-1-(3-methoxyphenyl)ethanol
CID 10219539
1-(3-methoxyphenyl)butan-1-ol
CID 2793894
1-(2,6-dimethylphenyl)-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]urea
CID 111116787
N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2,4-dimethylbenzenesulfonamide
CID 110663391
1-(3-methoxyphenyl)-3,3-dimethylbutan-1-ol
CID 63892362
methyl N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamate
CID 110663358
4-fluoro-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-methylbenzenesulfonamide
CID 110291005
methyl 4-hydroxy-4-(3-methoxyphenyl)butanoate
CID 60732490
1-[2-[ethylsulfamoyl(methyl)amino]-1-hydroxyethyl]-3-methoxybenzene
CID 110629589

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dimethylphenyl)methylsulfonyl]-1-(3-methoxyphenyl)ethanol?
The IUPAC name of 2-[(2,6-dimethylphenyl)methylsulfonyl]-1-(3-methoxyphenyl)ethanol (CID 111437345) is 2-[(2,6-dimethylphenyl)methylsulfonyl]-1-(3-methoxyphenyl)ethanol.
What is the SMILES notation for 2-[(2,6-dimethylphenyl)methylsulfonyl]-1-(3-methoxyphenyl)ethanol?
The canonical SMILES for 2-[(2,6-dimethylphenyl)methylsulfonyl]-1-(3-methoxyphenyl)ethanol is COc1cccc(C(O)CS(=O)(=O)Cc2c(C)cccc2C)c1.
What is the InChIKey of 2-[(2,6-dimethylphenyl)methylsulfonyl]-1-(3-methoxyphenyl)ethanol?
The InChIKey is XOYADYBIFBKTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4S/c1-13-6-4-7-14(2)17(13)11-23(20,21)12-18(19)15-8-5-9-16(10-15)22-3/h4-10,18-19H,11-12H2,1-3H3.
What are the key properties of 2-[(2,6-dimethylphenyl)methylsulfonyl]-1-(3-methoxyphenyl)ethanol?
2-[(2,6-dimethylphenyl)methylsulfonyl]-1-(3-methoxyphenyl)ethanol has a molecular weight of 334.44 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dimethylphenyl)methylsulfonyl]-1-(3-methoxyphenyl)ethanol is sourced from PubChem (CID 111437345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).