3-(2,5-dimethylphenyl)sulfonyl-2,2-dimethylpropan-1-ol

C13H20O3S — CID 116853098

IUPAC3-(2,5-dimethylphenyl)sulfonyl-2,2-dimethylpropan-1-ol
SMILESCc1ccc(C)c(S(=O)(=O)CC(C)(C)CO)c1
InChIInChI=1S/C13H20O3S/c1-10-5-6-11(2)12(7-10)17(15,16)9-13(3,4)8-14/h5-7,14H,8-9H2,1-4H3
InChIKeyLZRZXYCZQAELPT-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.10
Rot. Bonds4

About 3-(2,5-dimethylphenyl)sulfonyl-2,2-dimethylpropan-1-ol

3-(2,5-dimethylphenyl)sulfonyl-2,2-dimethylpropan-1-ol (PubChem CID 116853098) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)sulfonyl-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-(2,5-dimethylphenyl)sulfonyl-2,2-dimethylpropan-1-ol
PubChem CID116853098
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Name3-(2,5-dimethylphenyl)sulfonyl-2,2-dimethylpropan-1-ol
SMILESCc1ccc(C)c(S(=O)(=O)CC(C)(C)CO)c1
InChIInChI=1S/C13H20O3S/c1-10-5-6-11(2)12(7-10)17(15,16)9-13(3,4)8-14/h5-7,14H,8-9H2,1-4H3
InChIKeyLZRZXYCZQAELPT-UHFFFAOYSA-N
XLogP2.10
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 ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-dimethylphenyl)sulfonyl-3,3-dimethylbutan-2-one
CID 64643299
5-(2,5-dimethylphenyl)sulfonylpentan-1-ol
CID 111104889
1-(2,5-dimethylphenyl)sulfonyl-3,3-dimethylbutan-2-amine
CID 64640442
N-[(2R)-1-hydroxypropan-2-yl]-2,5-dimethylbenzenesulfonamide
CID 39086779
2,5-dimethylbenzenesulfonic acid;ethane
CID 144520700
2,5-dimethylbenzenesulfonic acid;hydrochloride
CID 174425760
2,5-dimethylbenzenesulfonic acid;methane
CID 160542047
3-(2,5-dimethylphenyl)sulfonyl-1-phenylpropan-1-one
CID 116694859
N-[(2,5-dimethylphenyl)sulfonylmethyl]ethanamine
CID 117036341
N-(4-hydroxy-2-methylbutyl)-2,5-dimethylbenzenesulfonamide
CID 66108868
4-(2,5-dimethylphenyl)sulfonyl-3-(methylamino)butan-1-ol
CID 64898403
N-[2-ethyl-2-(hydroxymethyl)butyl]-2,5-dimethylbenzenesulfonamide
CID 103844815

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenyl)sulfonyl-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-(2,5-dimethylphenyl)sulfonyl-2,2-dimethylpropan-1-ol (CID 116853098) is 3-(2,5-dimethylphenyl)sulfonyl-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-(2,5-dimethylphenyl)sulfonyl-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-(2,5-dimethylphenyl)sulfonyl-2,2-dimethylpropan-1-ol is Cc1ccc(C)c(S(=O)(=O)CC(C)(C)CO)c1.
What is the InChIKey of 3-(2,5-dimethylphenyl)sulfonyl-2,2-dimethylpropan-1-ol?
The InChIKey is LZRZXYCZQAELPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S/c1-10-5-6-11(2)12(7-10)17(15,16)9-13(3,4)8-14/h5-7,14H,8-9H2,1-4H3.
What are the key properties of 3-(2,5-dimethylphenyl)sulfonyl-2,2-dimethylpropan-1-ol?
3-(2,5-dimethylphenyl)sulfonyl-2,2-dimethylpropan-1-ol has a molecular weight of 256.37 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenyl)sulfonyl-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 116853098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).