1-(3,5-dimethylphenyl)-2-[[4-(hydroxymethyl)phenyl]methylsulfonyl]ethanol

C18H22O4S — CID 110005773

IUPAC1-(3,5-dimethylphenyl)-2-[[4-(hydroxymethyl)phenyl]methylsulfonyl]ethanol
SMILESCc1cc(C)cc(C(O)CS(=O)(=O)Cc2ccc(CO)cc2)c1
InChIInChI=1S/C18H22O4S/c1-13-7-14(2)9-17(8-13)18(20)12-23(21,22)11-16-5-3-15(10-19)4-6-16/h3-9,18-20H,10-12H2,1-2H3
InChIKeyRNJJVJKMURBSRD-UHFFFAOYSA-N
MW334.44 g/mol
LogP2.44
Rot. Bonds6

About 1-(3,5-dimethylphenyl)-2-[[4-(hydroxymethyl)phenyl]methylsulfonyl]ethanol

1-(3,5-dimethylphenyl)-2-[[4-(hydroxymethyl)phenyl]methylsulfonyl]ethanol (PubChem CID 110005773) has the molecular formula C18H22O4S and a molecular weight of 334.44 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-2-[[4-(hydroxymethyl)phenyl]methylsulfonyl]ethanol.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-2-[[4-(hydroxymethyl)phenyl]methylsulfonyl]ethanol
PubChem CID110005773
Molecular FormulaC18H22O4S
Molecular Weight334.44 g/mol
Exact Mass334.12
IUPAC Name1-(3,5-dimethylphenyl)-2-[[4-(hydroxymethyl)phenyl]methylsulfonyl]ethanol
SMILESCc1cc(C)cc(C(O)CS(=O)(=O)Cc2ccc(CO)cc2)c1
InChIInChI=1S/C18H22O4S/c1-13-7-14(2)9-17(8-13)18(20)12-23(21,22)11-16-5-3-15(10-19)4-6-16/h3-9,18-20H,10-12H2,1-2H3
InChIKeyRNJJVJKMURBSRD-UHFFFAOYSA-N
XLogP2.44
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(3,5-dimethylphenyl)-2-[[4-(hydroxymethyl)phenyl]methylsulfonyl]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-fluoro-2-methylphenyl)-2-[[4-(hydroxymethyl)phenyl]methylsulfonyl]ethanol
CID 110005774
1-(3-chlorophenyl)-2-[(3,5-dimethylphenyl)methylsulfonyl]ethanol
CID 111472427
2-benzylsulfonyl-1-(4-methylphenyl)ethanol
CID 111472432
[4-[1-(3-methylphenyl)ethylsulfonylmethyl]phenyl]methanol
CID 110005761
1-(2,4-difluorophenyl)-2-[[4-(hydroxymethyl)phenyl]methylsulfonyl]ethanol
CID 110005789
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-1-(3,5-dimethylphenyl)ethanol
CID 111472429
2-[(3,5-dimethylphenyl)methylsulfonyl]-1-(2-fluorophenyl)ethanol
CID 110905376
1-(3,5-dimethylphenyl)-2-[(E)-3-phenylprop-2-enyl]sulfonylethanol
CID 111472416
(2S)-1-amino-3-[(3,5-dimethylphenyl)methylsulfonyl]propan-2-ol
CID 114243947
2-[(4-chlorophenyl)methylsulfonyl]-1-(4-fluorophenyl)ethanol
CID 47561636
1-(3,5-dimethylphenyl)-2-(4-fluorophenyl)ethanol
CID 60918138
1-(2,4-difluorophenyl)-2-[(3-methylphenyl)methylsulfonyl]ethanol
CID 47559569

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-2-[[4-(hydroxymethyl)phenyl]methylsulfonyl]ethanol?
The IUPAC name of 1-(3,5-dimethylphenyl)-2-[[4-(hydroxymethyl)phenyl]methylsulfonyl]ethanol (CID 110005773) is 1-(3,5-dimethylphenyl)-2-[[4-(hydroxymethyl)phenyl]methylsulfonyl]ethanol.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-2-[[4-(hydroxymethyl)phenyl]methylsulfonyl]ethanol?
The canonical SMILES for 1-(3,5-dimethylphenyl)-2-[[4-(hydroxymethyl)phenyl]methylsulfonyl]ethanol is Cc1cc(C)cc(C(O)CS(=O)(=O)Cc2ccc(CO)cc2)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-2-[[4-(hydroxymethyl)phenyl]methylsulfonyl]ethanol?
The InChIKey is RNJJVJKMURBSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4S/c1-13-7-14(2)9-17(8-13)18(20)12-23(21,22)11-16-5-3-15(10-19)4-6-16/h3-9,18-20H,10-12H2,1-2H3.
What are the key properties of 1-(3,5-dimethylphenyl)-2-[[4-(hydroxymethyl)phenyl]methylsulfonyl]ethanol?
1-(3,5-dimethylphenyl)-2-[[4-(hydroxymethyl)phenyl]methylsulfonyl]ethanol has a molecular weight of 334.44 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-2-[[4-(hydroxymethyl)phenyl]methylsulfonyl]ethanol is sourced from PubChem (CID 110005773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).