1-[1-(4-chlorophenyl)ethylsulfonyl]-2-methylpropan-2-ol

C12H17ClO3S — CID 111435441

IUPAC1-[1-(4-chlorophenyl)ethylsulfonyl]-2-methylpropan-2-ol
SMILESCC(c1ccc(Cl)cc1)S(=O)(=O)CC(C)(C)O
InChIInChI=1S/C12H17ClO3S/c1-9(10-4-6-11(13)7-5-10)17(15,16)8-12(2,3)14/h4-7,9,14H,8H2,1-3H3
InChIKeyWPNPMYXCXHHRFT-UHFFFAOYSA-N
MW276.79 g/mol
LogP2.59
Rot. Bonds4

About 1-[1-(4-chlorophenyl)ethylsulfonyl]-2-methylpropan-2-ol

1-[1-(4-chlorophenyl)ethylsulfonyl]-2-methylpropan-2-ol (PubChem CID 111435441) has the molecular formula C12H17ClO3S and a molecular weight of 276.79 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)ethylsulfonyl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)ethylsulfonyl]-2-methylpropan-2-ol
PubChem CID111435441
Molecular FormulaC12H17ClO3S
Molecular Weight276.79 g/mol
Exact Mass276.06
IUPAC Name1-[1-(4-chlorophenyl)ethylsulfonyl]-2-methylpropan-2-ol
SMILESCC(c1ccc(Cl)cc1)S(=O)(=O)CC(C)(C)O
InChIInChI=1S/C12H17ClO3S/c1-9(10-4-6-11(13)7-5-10)17(15,16)8-12(2,3)14/h4-7,9,14H,8H2,1-3H3
InChIKeyWPNPMYXCXHHRFT-UHFFFAOYSA-N
XLogP2.59
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.79
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-1-[1-[4-(trifluoromethoxy)phenyl]ethylsulfonyl]propan-2-ol
CID 111435438
1-(4-chlorophenyl)-2-methylsulfonylpropan-1-ol
CID 102550108
3-[(4-chlorophenyl)-(3,4-dichlorophenyl)methyl]sulfonyl-1,1,1-trifluoropropane-2,2-diol
CID 10367155
2-[1-(4-chlorophenyl)ethylsulfamoyl]acetic acid
CID 43361907
4-(4-chlorophenyl)-2,4-dimethylpentan-2-ol
CID 12969771
lithium 2-(4-chlorophenyl)-3-methylbutanoate
CID 139900387
(1R)-1-(4-chlorophenyl)-N-(2-propylsulfonylethyl)ethanamine
CID 106724080
4-tert-butyl-N-[(1S)-1-(4-chlorophenyl)ethyl]benzenesulfonamide
CID 40744824
(1R)-N-[2-[(R)-tert-butylsulfinyl]ethyl]-1-(4-chlorophenyl)ethanamine
CID 97322563
(1S)-1-(4-chlorophenyl)-2,2-dimethylpropan-1-ol
CID 58172166
N-[(1R)-1-(4-chlorophenyl)ethyl]-3,3-dimethylbutan-1-amine
CID 81356230
1-(4-chlorophenyl)-3,3-dimethylbutan-1-amine
CID 43184844

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)ethylsulfonyl]-2-methylpropan-2-ol?
The IUPAC name of 1-[1-(4-chlorophenyl)ethylsulfonyl]-2-methylpropan-2-ol (CID 111435441) is 1-[1-(4-chlorophenyl)ethylsulfonyl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[1-(4-chlorophenyl)ethylsulfonyl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[1-(4-chlorophenyl)ethylsulfonyl]-2-methylpropan-2-ol is CC(c1ccc(Cl)cc1)S(=O)(=O)CC(C)(C)O.
What is the InChIKey of 1-[1-(4-chlorophenyl)ethylsulfonyl]-2-methylpropan-2-ol?
The InChIKey is WPNPMYXCXHHRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO3S/c1-9(10-4-6-11(13)7-5-10)17(15,16)8-12(2,3)14/h4-7,9,14H,8H2,1-3H3.
What are the key properties of 1-[1-(4-chlorophenyl)ethylsulfonyl]-2-methylpropan-2-ol?
1-[1-(4-chlorophenyl)ethylsulfonyl]-2-methylpropan-2-ol has a molecular weight of 276.79 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)ethylsulfonyl]-2-methylpropan-2-ol is sourced from PubChem (CID 111435441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).