1-(2-chloro-4-methylphenyl)-3-methylsulfonylpropan-2-ol

C11H15ClO3S — CID 106868016

IUPAC1-(2-chloro-4-methylphenyl)-3-methylsulfonylpropan-2-ol
SMILESCc1ccc(CC(O)CS(C)(=O)=O)c(Cl)c1
InChIInChI=1S/C11H15ClO3S/c1-8-3-4-9(11(12)5-8)6-10(13)7-16(2,14)15/h3-5,10,13H,6-7H2,1-2H3
InChIKeyXUTYQKJOKGUSJA-UHFFFAOYSA-N
MW262.76 g/mol
LogP1.60
Rot. Bonds4

About 1-(2-chloro-4-methylphenyl)-3-methylsulfonylpropan-2-ol

1-(2-chloro-4-methylphenyl)-3-methylsulfonylpropan-2-ol (PubChem CID 106868016) has the molecular formula C11H15ClO3S and a molecular weight of 262.76 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)-3-methylsulfonylpropan-2-ol.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenyl)-3-methylsulfonylpropan-2-ol
PubChem CID106868016
Molecular FormulaC11H15ClO3S
Molecular Weight262.76 g/mol
Exact Mass262.04
IUPAC Name1-(2-chloro-4-methylphenyl)-3-methylsulfonylpropan-2-ol
SMILESCc1ccc(CC(O)CS(C)(=O)=O)c(Cl)c1
InChIInChI=1S/C11H15ClO3S/c1-8-3-4-9(11(12)5-8)6-10(13)7-16(2,14)15/h3-5,10,13H,6-7H2,1-2H3
InChIKeyXUTYQKJOKGUSJA-UHFFFAOYSA-N
XLogP1.60
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.76
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-dimethylphenyl)-3-methylsulfonylpropan-2-ol
CID 62472724
1-(2-chloro-4-methylphenyl)-3-(2,4-dichlorophenyl)propan-2-ol
CID 106867255
1-(2-chloro-4-methylphenyl)-4,4,4-trifluorobutan-2-ol
CID 106867273
1-(4-bromophenyl)-3-(2-chloro-4-methylphenyl)propan-2-ol
CID 106867244
1-(2-chloro-4-methylphenyl)-3-(4-methylphenyl)sulfanylpropan-2-ol
CID 106867406
1-(2-chloro-4-methylphenyl)-3-ethoxypropan-2-ol
CID 106867394
1-(2-chloro-4-methylphenyl)-3-propoxypropan-2-ol
CID 106867286
1-(2-chloro-4-methylphenyl)-3-(3,4-dimethylphenyl)propan-2-ol
CID 106867310
1-(2-chloro-4-methylphenyl)-3-(4-fluorophenyl)propan-2-ol
CID 106867250
2-(2-chloro-4-methylphenyl)-1-(4-methylsulfonylphenyl)ethanamine
CID 106866158
1-(2,6-dichlorophenyl)-3-methylsulfonylpropan-2-ol
CID 115601600
1,2-bis(2-chloro-4-methylphenyl)ethanol
CID 106868189

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)-3-methylsulfonylpropan-2-ol?
The IUPAC name of 1-(2-chloro-4-methylphenyl)-3-methylsulfonylpropan-2-ol (CID 106868016) is 1-(2-chloro-4-methylphenyl)-3-methylsulfonylpropan-2-ol.
What is the SMILES notation for 1-(2-chloro-4-methylphenyl)-3-methylsulfonylpropan-2-ol?
The canonical SMILES for 1-(2-chloro-4-methylphenyl)-3-methylsulfonylpropan-2-ol is Cc1ccc(CC(O)CS(C)(=O)=O)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-methylphenyl)-3-methylsulfonylpropan-2-ol?
The InChIKey is XUTYQKJOKGUSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO3S/c1-8-3-4-9(11(12)5-8)6-10(13)7-16(2,14)15/h3-5,10,13H,6-7H2,1-2H3.
What are the key properties of 1-(2-chloro-4-methylphenyl)-3-methylsulfonylpropan-2-ol?
1-(2-chloro-4-methylphenyl)-3-methylsulfonylpropan-2-ol has a molecular weight of 262.76 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylphenyl)-3-methylsulfonylpropan-2-ol is sourced from PubChem (CID 106868016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).