1-[4-(2-methylsulfonylpropan-2-yl)phenyl]propan-2-ol

C13H20O3S — CID 117114490

IUPAC1-[4-(2-methylsulfonylpropan-2-yl)phenyl]propan-2-ol
SMILESCC(O)Cc1ccc(C(C)(C)S(C)(=O)=O)cc1
InChIInChI=1S/C13H20O3S/c1-10(14)9-11-5-7-12(8-6-11)13(2,3)17(4,15)16/h5-8,10,14H,9H2,1-4H3
InChIKeyCLBVVRFPKDUNRP-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.89
Rot. Bonds4

About 1-[4-(2-methylsulfonylpropan-2-yl)phenyl]propan-2-ol

1-[4-(2-methylsulfonylpropan-2-yl)phenyl]propan-2-ol (PubChem CID 117114490) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is 1-[4-(2-methylsulfonylpropan-2-yl)phenyl]propan-2-ol.

Molecular Properties

Compound Name1-[4-(2-methylsulfonylpropan-2-yl)phenyl]propan-2-ol
PubChem CID117114490
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Name1-[4-(2-methylsulfonylpropan-2-yl)phenyl]propan-2-ol
SMILESCC(O)Cc1ccc(C(C)(C)S(C)(=O)=O)cc1
InChIInChI=1S/C13H20O3S/c1-10(14)9-11-5-7-12(8-6-11)13(2,3)17(4,15)16/h5-8,10,14H,9H2,1-4H3
InChIKeyCLBVVRFPKDUNRP-UHFFFAOYSA-N
XLogP1.89
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2-methylsulfonylpropan-2-yl)phenyl]propan-1-amine
CID 115113205
1-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]propan-2-ol
CID 117114478
1-[[4-(2-methylsulfonylpropan-2-yl)phenyl]methyl]cyclopropan-1-amine
CID 117116098
2-amino-2-[4-(2-methylsulfonylpropan-2-yl)phenyl]ethanol
CID 117115430
5-(4-tert-butylphenyl)-4-methylpentan-2-ol
CID 64719679
1-(4-tert-butylphenyl)-3-methylsulfonylbutan-2-amine
CID 115842897
1-[4-(benzenesulfonylmethyl)phenyl]propan-2-ol
CID 174823491
3-(4-tert-butylphenyl)-1-methoxy-2-methylpropan-1-ol
CID 142040255
2-[4-(2-methylpropyl)phenyl]butan-2-ol
CID 91656197
1-[3-(2-fluoropropan-2-yl)phenyl]propan-2-ol
CID 117286468
1-[4-(2,2,2-trifluoroethylamino)phenyl]propan-2-ol
CID 158835126
(2R)-1-(4-phenylphenyl)propan-2-ol
CID 92983269

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylsulfonylpropan-2-yl)phenyl]propan-2-ol?
The IUPAC name of 1-[4-(2-methylsulfonylpropan-2-yl)phenyl]propan-2-ol (CID 117114490) is 1-[4-(2-methylsulfonylpropan-2-yl)phenyl]propan-2-ol.
What is the SMILES notation for 1-[4-(2-methylsulfonylpropan-2-yl)phenyl]propan-2-ol?
The canonical SMILES for 1-[4-(2-methylsulfonylpropan-2-yl)phenyl]propan-2-ol is CC(O)Cc1ccc(C(C)(C)S(C)(=O)=O)cc1.
What is the InChIKey of 1-[4-(2-methylsulfonylpropan-2-yl)phenyl]propan-2-ol?
The InChIKey is CLBVVRFPKDUNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S/c1-10(14)9-11-5-7-12(8-6-11)13(2,3)17(4,15)16/h5-8,10,14H,9H2,1-4H3.
What are the key properties of 1-[4-(2-methylsulfonylpropan-2-yl)phenyl]propan-2-ol?
1-[4-(2-methylsulfonylpropan-2-yl)phenyl]propan-2-ol has a molecular weight of 256.37 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylsulfonylpropan-2-yl)phenyl]propan-2-ol is sourced from PubChem (CID 117114490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).