4-methylsulfonyl-1-(4-propan-2-ylphenyl)butan-1-ol

C14H22O3S — CID 55160995

IUPAC4-methylsulfonyl-1-(4-propan-2-ylphenyl)butan-1-ol
SMILESCC(C)c1ccc(C(O)CCCS(C)(=O)=O)cc1
InChIInChI=1S/C14H22O3S/c1-11(2)12-6-8-13(9-7-12)14(15)5-4-10-18(3,16)17/h6-9,11,14-15H,4-5,10H2,1-3H3
InChIKeyZUHDLKCKGFTMRG-UHFFFAOYSA-N
MW270.39 g/mol
LogP2.67
Rot. Bonds6

About 4-methylsulfonyl-1-(4-propan-2-ylphenyl)butan-1-ol

4-methylsulfonyl-1-(4-propan-2-ylphenyl)butan-1-ol (PubChem CID 55160995) has the molecular formula C14H22O3S and a molecular weight of 270.39 g/mol. Its IUPAC name is 4-methylsulfonyl-1-(4-propan-2-ylphenyl)butan-1-ol.

Molecular Properties

Compound Name4-methylsulfonyl-1-(4-propan-2-ylphenyl)butan-1-ol
PubChem CID55160995
Molecular FormulaC14H22O3S
Molecular Weight270.39 g/mol
Exact Mass270.13
IUPAC Name4-methylsulfonyl-1-(4-propan-2-ylphenyl)butan-1-ol
SMILESCC(C)c1ccc(C(O)CCCS(C)(=O)=O)cc1
InChIInChI=1S/C14H22O3S/c1-11(2)12-6-8-13(9-7-12)14(15)5-4-10-18(3,16)17/h6-9,11,14-15H,4-5,10H2,1-3H3
InChIKeyZUHDLKCKGFTMRG-UHFFFAOYSA-N
XLogP2.67
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.39
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methylsulfonyl-1-(4-phenylphenyl)butan-1-ol
CID 65148469
1-(3,4-dimethylphenyl)-4-methylsulfonylbutan-1-ol
CID 65148500
1-(4-chloro-3-methylphenyl)-4-methylsulfonylbutan-1-ol
CID 115780257
2-(2-methylsulfonylethylamino)-1-(4-propan-2-ylphenyl)ethanol
CID 54934596
1-(4-bromo-3-chlorophenyl)-4-methylsulfonylbutan-1-ol
CID 115780172
4-methylsulfonyl-1-[4-(trifluoromethoxy)phenyl]butan-1-ol
CID 65148112
1-(4-fluorophenyl)-3-methylsulfonylpropan-1-ol
CID 62606467
1-(3-bromo-4-methylphenyl)-4-methylsulfonylbutan-1-ol
CID 115780268
1-(6-methoxy-3-pyridinyl)-4-methylsulfonylbutan-1-ol
CID 114938017
1-(6-methoxynaphthalen-2-yl)-4-methylsulfonylbutan-1-ol
CID 65148541
4-methylsulfonyl-1-pyridin-3-ylbutan-1-ol
CID 63192618
1-(2-methylsulfonylethoxy)-4-propan-2-ylbenzene
CID 64763839

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-1-(4-propan-2-ylphenyl)butan-1-ol?
The IUPAC name of 4-methylsulfonyl-1-(4-propan-2-ylphenyl)butan-1-ol (CID 55160995) is 4-methylsulfonyl-1-(4-propan-2-ylphenyl)butan-1-ol.
What is the SMILES notation for 4-methylsulfonyl-1-(4-propan-2-ylphenyl)butan-1-ol?
The canonical SMILES for 4-methylsulfonyl-1-(4-propan-2-ylphenyl)butan-1-ol is CC(C)c1ccc(C(O)CCCS(C)(=O)=O)cc1.
What is the InChIKey of 4-methylsulfonyl-1-(4-propan-2-ylphenyl)butan-1-ol?
The InChIKey is ZUHDLKCKGFTMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3S/c1-11(2)12-6-8-13(9-7-12)14(15)5-4-10-18(3,16)17/h6-9,11,14-15H,4-5,10H2,1-3H3.
What are the key properties of 4-methylsulfonyl-1-(4-propan-2-ylphenyl)butan-1-ol?
4-methylsulfonyl-1-(4-propan-2-ylphenyl)butan-1-ol has a molecular weight of 270.39 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-1-(4-propan-2-ylphenyl)butan-1-ol is sourced from PubChem (CID 55160995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).