1-(3-chlorophenyl)-2-[(3,5-dimethylphenyl)methylsulfonyl]ethanol

C17H19ClO3S — CID 111472427

IUPAC1-(3-chlorophenyl)-2-[(3,5-dimethylphenyl)methylsulfonyl]ethanol
SMILESCc1cc(C)cc(CS(=O)(=O)CC(O)c2cccc(Cl)c2)c1
InChIInChI=1S/C17H19ClO3S/c1-12-6-13(2)8-14(7-12)10-22(20,21)11-17(19)15-4-3-5-16(18)9-15/h3-9,17,19H,10-11H2,1-2H3
InChIKeyQHZVLJMPNKKROG-UHFFFAOYSA-N
MW338.86 g/mol
LogP3.61
Rot. Bonds5

About 1-(3-chlorophenyl)-2-[(3,5-dimethylphenyl)methylsulfonyl]ethanol

1-(3-chlorophenyl)-2-[(3,5-dimethylphenyl)methylsulfonyl]ethanol (PubChem CID 111472427) has the molecular formula C17H19ClO3S and a molecular weight of 338.86 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2-[(3,5-dimethylphenyl)methylsulfonyl]ethanol.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2-[(3,5-dimethylphenyl)methylsulfonyl]ethanol
PubChem CID111472427
Molecular FormulaC17H19ClO3S
Molecular Weight338.86 g/mol
Exact Mass338.07
IUPAC Name1-(3-chlorophenyl)-2-[(3,5-dimethylphenyl)methylsulfonyl]ethanol
SMILESCc1cc(C)cc(CS(=O)(=O)CC(O)c2cccc(Cl)c2)c1
InChIInChI=1S/C17H19ClO3S/c1-12-6-13(2)8-14(7-12)10-22(20,21)11-17(19)15-4-3-5-16(18)9-15/h3-9,17,19H,10-11H2,1-2H3
InChIKeyQHZVLJMPNKKROG-UHFFFAOYSA-N
XLogP3.61
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.86
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,5-dimethylphenyl)-2-[[4-(hydroxymethyl)phenyl]methylsulfonyl]ethanol
CID 110005773
2-[(3,5-dimethylphenyl)methylsulfonyl]-1-(2-fluorophenyl)ethanol
CID 110905376
1-(3-chlorophenyl)-2-propan-2-ylsulfanylethanol
CID 65132101
2-benzylsulfonyl-1-(4-methylphenyl)ethanol
CID 111472432
1-(4-chlorophenyl)-2-[(3-methoxyphenyl)methylsulfonyl]ethanol
CID 47562541
(2S)-1-amino-3-[(3,5-dimethylphenyl)methylsulfonyl]propan-2-ol
CID 114243947
1-(3-chlorophenyl)-N-[(3,5-dimethylphenyl)methyl]ethanamine
CID 54940014
2-(4-chlorophenyl)sulfonyl-1-(3-methylphenyl)ethanol
CID 106584901
2-(3-chlorophenyl)-3-(3,5-dimethylphenyl)propanal
CID 174692002
1-(2,4-difluorophenyl)-2-[(3-methylphenyl)methylsulfonyl]ethanol
CID 47559569
1-(3-chlorophenyl)-3-(N,3,5-trimethylanilino)propan-1-ol
CID 63487553
5-(3-chlorophenyl)hexane-2,3-diol
CID 83924628

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2-[(3,5-dimethylphenyl)methylsulfonyl]ethanol?
The IUPAC name of 1-(3-chlorophenyl)-2-[(3,5-dimethylphenyl)methylsulfonyl]ethanol (CID 111472427) is 1-(3-chlorophenyl)-2-[(3,5-dimethylphenyl)methylsulfonyl]ethanol.
What is the SMILES notation for 1-(3-chlorophenyl)-2-[(3,5-dimethylphenyl)methylsulfonyl]ethanol?
The canonical SMILES for 1-(3-chlorophenyl)-2-[(3,5-dimethylphenyl)methylsulfonyl]ethanol is Cc1cc(C)cc(CS(=O)(=O)CC(O)c2cccc(Cl)c2)c1.
What is the InChIKey of 1-(3-chlorophenyl)-2-[(3,5-dimethylphenyl)methylsulfonyl]ethanol?
The InChIKey is QHZVLJMPNKKROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClO3S/c1-12-6-13(2)8-14(7-12)10-22(20,21)11-17(19)15-4-3-5-16(18)9-15/h3-9,17,19H,10-11H2,1-2H3.
What are the key properties of 1-(3-chlorophenyl)-2-[(3,5-dimethylphenyl)methylsulfonyl]ethanol?
1-(3-chlorophenyl)-2-[(3,5-dimethylphenyl)methylsulfonyl]ethanol has a molecular weight of 338.86 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2-[(3,5-dimethylphenyl)methylsulfonyl]ethanol is sourced from PubChem (CID 111472427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).