2-(2,4-dimethylphenyl)sulfonyl-3-methylbutan-1-ol

C13H20O3S — CID 117037707

IUPAC2-(2,4-dimethylphenyl)sulfonyl-3-methylbutan-1-ol
SMILESCc1ccc(S(=O)(=O)C(CO)C(C)C)c(C)c1
InChIInChI=1S/C13H20O3S/c1-9(2)13(8-14)17(15,16)12-6-5-10(3)7-11(12)4/h5-7,9,13-14H,8H2,1-4H3
InChIKeyXKJWCNPAEQLGOL-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.09
Rot. Bonds4

About 2-(2,4-dimethylphenyl)sulfonyl-3-methylbutan-1-ol

2-(2,4-dimethylphenyl)sulfonyl-3-methylbutan-1-ol (PubChem CID 117037707) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)sulfonyl-3-methylbutan-1-ol.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)sulfonyl-3-methylbutan-1-ol
PubChem CID117037707
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Name2-(2,4-dimethylphenyl)sulfonyl-3-methylbutan-1-ol
SMILESCc1ccc(S(=O)(=O)C(CO)C(C)C)c(C)c1
InChIInChI=1S/C13H20O3S/c1-9(2)13(8-14)17(15,16)12-6-5-10(3)7-11(12)4/h5-7,9,13-14H,8H2,1-4H3
InChIKeyXKJWCNPAEQLGOL-UHFFFAOYSA-N
XLogP2.09
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 ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(diiodomethylsulfonyl)-2,4-dimethylbenzene
CID 21439611
(2S)-1-(2,4-dimethylphenyl)sulfonylpropan-2-ol
CID 124624181
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CID 64639433
(2R)-2-[(2,4-dimethylphenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 28831660
N-(4-hydroxy-2-methylbutyl)-2,4-dimethylbenzenesulfonamide
CID 66109314
N-(1-chloro-3-methylbutan-2-yl)-2,4-dimethylbenzenesulfonamide
CID 79268006
N-[(2R)-1-hydroxypropan-2-yl]-2,5-dimethylbenzenesulfonamide
CID 39086779
2-(2,4-dimethylphenyl)sulfonyl-N-(2-phenylethyl)propanamide
CID 86992899
N-(2-aminopropyl)-N,2,4-trimethylbenzenesulfonamide
CID 63766579
2,4-dimethyl-N-(3-methylbutyl)benzenesulfonamide
CID 19681816
N-(1-chloropropan-2-yl)-N,2,4-trimethylbenzenesulfonamide
CID 104556527
N-(1-chloropropan-2-yl)-2,4-dimethylbenzenesulfonamide
CID 65031366

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)sulfonyl-3-methylbutan-1-ol?
The IUPAC name of 2-(2,4-dimethylphenyl)sulfonyl-3-methylbutan-1-ol (CID 117037707) is 2-(2,4-dimethylphenyl)sulfonyl-3-methylbutan-1-ol.
What is the SMILES notation for 2-(2,4-dimethylphenyl)sulfonyl-3-methylbutan-1-ol?
The canonical SMILES for 2-(2,4-dimethylphenyl)sulfonyl-3-methylbutan-1-ol is Cc1ccc(S(=O)(=O)C(CO)C(C)C)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylphenyl)sulfonyl-3-methylbutan-1-ol?
The InChIKey is XKJWCNPAEQLGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S/c1-9(2)13(8-14)17(15,16)12-6-5-10(3)7-11(12)4/h5-7,9,13-14H,8H2,1-4H3.
What are the key properties of 2-(2,4-dimethylphenyl)sulfonyl-3-methylbutan-1-ol?
2-(2,4-dimethylphenyl)sulfonyl-3-methylbutan-1-ol has a molecular weight of 256.37 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)sulfonyl-3-methylbutan-1-ol is sourced from PubChem (CID 117037707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).