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

C11H15ClO3S — CID 102550305

IUPAC2-chloro-1-(4-methylphenyl)-2-methylsulfonylpropan-1-ol
SMILESCc1ccc(C(O)C(C)(Cl)S(C)(=O)=O)cc1
InChIInChI=1S/C11H15ClO3S/c1-8-4-6-9(7-5-8)10(13)11(2,12)16(3,14)15/h4-7,10,13H,1-3H3
InChIKeyMOFJOURPECNJLE-UHFFFAOYSA-N
MW262.76 g/mol
LogP2.03
Rot. Bonds3

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

2-chloro-1-(4-methylphenyl)-2-methylsulfonylpropan-1-ol (PubChem CID 102550305) has the molecular formula C11H15ClO3S and a molecular weight of 262.76 g/mol. Its IUPAC name is 2-chloro-1-(4-methylphenyl)-2-methylsulfonylpropan-1-ol.

Molecular Properties

Compound Name2-chloro-1-(4-methylphenyl)-2-methylsulfonylpropan-1-ol
PubChem CID102550305
Molecular FormulaC11H15ClO3S
Molecular Weight262.76 g/mol
Exact Mass262.04
IUPAC Name2-chloro-1-(4-methylphenyl)-2-methylsulfonylpropan-1-ol
SMILESCc1ccc(C(O)C(C)(Cl)S(C)(=O)=O)cc1
InChIInChI=1S/C11H15ClO3S/c1-8-4-6-9(7-5-8)10(13)11(2,12)16(3,14)15/h4-7,10,13H,1-3H3
InChIKeyMOFJOURPECNJLE-UHFFFAOYSA-N
XLogP2.03
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.76
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-(4-methylphenyl)propane-1,2-diol
CID 10535384
2-chloro-2,2-difluoro-1-(4-methylphenyl)ethanol
CID 112575230
2-chloro-2-iodo-1-(4-methylphenyl)-2-methylsulfonylethanone
CID 102549712
(1R,2S)-2-methyl-1-(4-methylphenyl)butane-1,2-diol
CID 54566569
1-(3,5-dimethylphenyl)-2-methyl-2-methylsulfonylpropan-1-ol
CID 114979613
methyl 2-(4-methylphenyl)-3-methylsulfonylpropanoate
CID 117245155
1-(2,2-difluoro-2-methylsulfonyl-1-nitrosoethyl)-4-methylbenzene
CID 91036192
2,2-difluoro-1-(4-methylphenyl)-2-nitroethanol
CID 12571896
1-[(E)-2,3-dichloro-1,4,4-tris(4-methylphenyl)but-2-enyl]-4-methylbenzene
CID 134884797
sulfuric acid;1,4-xylene
CID 18423372
1-(1-chloro-2-methylsulfonylpropyl)-4-methylbenzene
CID 104521294
[4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]phenyl] 4-methylbenzenesulfonate
CID 102123720

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(4-methylphenyl)-2-methylsulfonylpropan-1-ol?
The IUPAC name of 2-chloro-1-(4-methylphenyl)-2-methylsulfonylpropan-1-ol (CID 102550305) is 2-chloro-1-(4-methylphenyl)-2-methylsulfonylpropan-1-ol.
What is the SMILES notation for 2-chloro-1-(4-methylphenyl)-2-methylsulfonylpropan-1-ol?
The canonical SMILES for 2-chloro-1-(4-methylphenyl)-2-methylsulfonylpropan-1-ol is Cc1ccc(C(O)C(C)(Cl)S(C)(=O)=O)cc1.
What is the InChIKey of 2-chloro-1-(4-methylphenyl)-2-methylsulfonylpropan-1-ol?
The InChIKey is MOFJOURPECNJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO3S/c1-8-4-6-9(7-5-8)10(13)11(2,12)16(3,14)15/h4-7,10,13H,1-3H3.
What are the key properties of 2-chloro-1-(4-methylphenyl)-2-methylsulfonylpropan-1-ol?
2-chloro-1-(4-methylphenyl)-2-methylsulfonylpropan-1-ol has a molecular weight of 262.76 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(4-methylphenyl)-2-methylsulfonylpropan-1-ol is sourced from PubChem (CID 102550305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).